Institute for Life Sciences

Simon J Coles

Primary position:
Associate Professor and Director, UK National Crystallography Service

Background

The University of Southampton

Simon Coles' Publications and Citation Metrics

Simon Coles obtained his BSc and PhD at the University of Wales, Cardiff in 1992 and 1997 respectively. Simon's PhD was in structural systematics and molecular modelling, which he undertook whilst working part-time for the National Crystallography Service, both under the supervision of Professor Mike Hursthouse. On completion of his thesis he moved to a PDRA appointment with the Royal Institution, but based at the CCLRC Daresbury Laboratory, where he worked with a collaborative team to build the highly successful Small Molecule Single Crystal beamline, 9.8. In 1998 Simon again joined forces with Mike Hursthouse when he moved to Southampton to establish a new laboratory and manage the National Crystallography Service. Simon transferred to Chemistry staff in July 2009 and took over the role of Director of the National Crystallography Service and became a Senior Lecturer in 2012.

In addition to directing the National Crystallography Service and maintaining a cutting edge facility for all UK academia, Simon has diverse research interests in and is truly multidisciplinary. Structural Chemistry research interests include the study of solid-state reactions and transformations, structural systematics, the determination of charge density distributions and their application to reactivity and solid state behaviour, discovering and investigating structure-property relationships and crystal growth. Further structural science research is built on collaborations with the areas of macromolecular crystallography (Biology), SHG laser spectroscopy (Physics), CT Imaging (Engineering) and 3D Inkjet Printing (Engineering). In addition over the last decade Simon has been awarded a number of grants in the areas of Information Management, eResearch and eLearning.

Simon is an author on over 500 papers covering the areas structural chemistry, support for chemical synthesis and chemical information. He has served on a number British Crystallography Association committee positions including Chair of the Young Crystallographer Group) and is currently the Chair of the Chemical Crystallography Group. He serves on the Editorial Boards of Crystallography Reviews, Chemistry Central (Section Editor), Supramolecular Chemistry and International Journal of Digital Curation journals as well as participating on a number of peer-review committees for research councils (JISC, EPSRC and the Australian Research Council) synchrotrons (Diamond Light Source and ALS). Simon contributes to the steering groups of the Digital Economy and Computationally Intensive Imaging USRGs, Diamond Light Source, the EU eInfrastructure Policy Forum and a number of JISC projects and programmes.

Simon is the Director of an MSc programme in Instrumental Analytical Chemistry and is also the academic champion for Sustainability in Chemistry and is driving forward a number of projects to reduce our carbon footprint.

Publications

The University of Southampton's electronic library (e-prints)

Key Publications

Coles, Simon J., Frey, Jeremy G., Bird, Colin L., Whitby, Richard J. and Day, Aileen E. (2013) First steps towards semantic descriptions of electronic laboratory notebook records. Journal of Cheminformatics, 5, (52), 1-10. (doi:10.1186/1758-2946-5-52).
Hursthouse, Michael B. and Coles, Simon J. (2014) The UK National Crystallography Service; its origins, methods and science. Crystallography Reviews, 20, (2), 117-154. (doi:10.1080/0889311X.2014.884565).
Coles, Simon and Threlfall, Terence L. (2013) A perspective on a century of inert seeds in crystallisation. CrystEngComm, 1-9. (doi:10.1039/C3CE42359J).
Coles, Simon J. and Gale, Philip A. (2012) Changing and challenging times for service crystallography. Chemical Science, (3), 683-689. (doi:10.1039/C2SC00955B).
Coles, Simon J., Gelbrich, Thomas, Griesser, U.J., Hursthouse, Michael B., Pitak, Mateusz and Threlfall, Terence L. (2009) The elusive high temperature solid-state structure of d,l-norleucine. Crystal Growth & Design, 9, (11), 4610-4612. (doi:10.1021/cg901045t).
Coles, Simon J., Frey, Jeremy G., Hursthouse, Michael B., Light, Mark E., Milsted, Andrew J., Carr, Leslie A., De Roure, David, Gutteridge, Christopher J., Mills, Hugo R., Meacham, Ken E., Surridge, Michael, Lyon, Elizabeth, Heery, Rachel, Duke, Monica and Day, Michael (2006) An e-science environment for service crystallography: from submission to dissemination. Journal of Chemical Information and Modeling, 46, (3), 1006-1016. (doi:10.1021/ci050362w).

Article

Crespo Alonso, M., Arca, M., Isaia, F., Lai, R., Lippolis, V., Callear, S. K., Caricato, M., Pasini, D., Coles, S. J. and Aragoni, M. C. (2014) Stereospecific generation of homochiral helices in coordination polymers built from enantiopure binaphthyl-based ligands. CrystEngComm, 16, (36), 8582-8590. (doi:10.1039/C4CE01101E).
Pintus, Anna, Aragoni, M. Carla, Coles, Simon J., Coles (née Huth), Susanne L., Isaia, Francesco, Lippolis, Vito, Musteti, Ana-Daniela, Teixidor, Francesc, Viñas, Clara and Arca, Massimiliano (2014) New PtIIdiimine–dithiolate complexes containing a 1,2-dithiolate-1,2-closo-dicarbadodecarborane: an experimental and theoretical investigation. Dalton Transactions, 43, (36), 13649-13660. (doi:10.1039/c4dt01929f). (PMID:25100300).
Southworth, Faye Y., Wilson, Claire, Coles, Simon J. and Fogg, Andrew M. (2014) Synthesis and characterisation of a new anion exchangeable layered hydroxyiodide. Dalton Transactions, 43, (27), 10451-10455. (doi:10.1039/c4dt00123k). (PMID:24590319).
Ceban, Victor, Putaj, Piotr, Meazza, Marta, Pitak, Mateusz B., Coles, Simon J., Vesely, Jan and Rios, Ramon (2014) Synergistic catalysis: highly diastereoselective benzoxazole addition to Morita–Baylis–Hillman carbonates. Chemical Communications, 50, (56), 7447-7450. (doi:10.1039/c4cc00728j).
Frost, J. M., Sanz, S., Rajeshkumar, T., Pitak, M. B., Coles, S. J., Rajaraman, G., Wernsdorfer, W., Schnack, J., Lusby, P. J. and Brechin, E. K. (2014) A truncated [MnIII12] tetrahedron from oxime-based [MnIII3O] building blocks. Dalton Transactions, 43, (28), 10690. (doi:10.1039/c4dt01469c).
Dornan, Laura M., Clendenning, Gráinne M. A., Pitak, Mateusz B., Coles, Simon J. and Muldoon, Mark J. (2014) N,O-ligated Pd(ii) complexes for catalytic alcohol oxidation. Catalysis Science & Technology, 4, (8), 2526-2534. (doi:10.1039/c4cy00296b).
Langdon-Jones, Emily E., Symonds, Nadine O., Yates, Sara E., Hayes, Anthony J., Lloyd, David, Williams, Rebecca, Coles, Simon J., Horton, Peter N. and Pope, Simon J.A. (2014) Fluorescent rhenium-naphthalimide conjugates as cellular imaging agents. Inorganic Chemistry, 53, (7), 3788-3797. (doi:10.1021/ic500142z).
Allan, David R., Coles, Simon J., George, Kathryn, Jura, Marek, Levason, William, Reid, Gillian, Wilson, Claire and Zhang, Wenjian (2014) Exploring secondary bonding in p-block chemistry – an experimental study of [GeX2{o-C6H4(PMe2)2}] using variable pressure single crystal X-ray diffraction. CrystEngComm, 16, (35), 8169-8176. (doi:10.1039/C4CE00329B).
Tawfiq, Kinaan M., Miller, Gary J., Al-Jeboori, Mohamad J., Fennell, Paul S., Coles, Simon J., Tizzard, Graham J., Wilson, Claire and Potgieter, Herman (2014) Comparison of the structural motifs and packing arrangements of six novel derivatives and one polymorph of 2-(1-phenyl-1H-1,2,3-triazol-4-yl)pyridine. Acta Crystallographica Section B: Structural Science, Crystal Engineering, and Materials, 70, (2), 379-389. (doi:10.1107/S2052520614001152).
Özel Güven, Özden, Türk, Gökhan, Adler, Philip D. F., Coles, Simon J. and Hökelek, Tuncer (2014) 1-(Furan-2-yl)-2-(2H-indazol-2-yl)ethanone. Acta Crystallographica Section E Structure Reports Online, 70, (4), o505. (doi:10.1107/S1600536814006606). (PMID:24826191).
Coles, Simon J., Threlfall, Terence L. and Tizzard, Graham J. (2014) The same but different: isostructural polymorphs and the case of 3-chloromandelic acid. Crystal Growth & Design, 14, (4), 1623-1628. (doi:10.1021/cg401655h).
Hayes, John A., Eccles, Kevin S., Coles, Simon J., Lawrence, Simon E. and Moynihan, Humphrey A. (2014) Supramolecular stacking motifs in the solid state of amide and triazole derivatives of cellobiose. Carbohydrate Research, 388, 67-72. (doi:10.1016/j.carres.2014.02.011).
Özel Güven, Özden, Türk, Gökhan, Adler, Philip D. F., Coles, Simon J. and Hökelek, Tuncer (2014) 2-[2-(2,6-Dichlorobenzyloxy)-2-phenylethyl]-2H-indazole. Acta Crystallographica Section E Structure Reports Online, 70, (4), o410. (doi:10.1107/S1600536814004887).
Guest, Daniel, Chen, Ming-Tsz, Tizzard, Graham J., Coles, Simon J., Turner, Michael Lewis and Navarro, Oscar (2014) [(1,3-Bis{2,6-bis(diphenylmethyl)-4-methylphenyl}imidazole-2-ylidene)PdCl2(NEt3)]: “Throwing away” a different ancillary ligand to enhance the catalytic activity at room temperature. European Journal of Inorganic Chemistry, 2014, (13), 2200-2203. (doi:10.1002/ejic.201400072).
Hooper, Thomas N., Inglis, Ross, Palacios, Maria A., Nichol, Gary S., Pitak, Mateusz B., Coles, Simon J., Lorusso, Giulia, Evangelisti, Marco and Brechin, Euan K. (2014) CO2 as a reaction ingredient for the construction of metal cages: a carbonate-panelled [Gd6Cu3] tridiminished icosahedron. Chemical Communications, 50, (26), 3498-3500. (doi:10.1039/c4cc00141a).
Sanz, Sergio, Frost, Jamie M., Pitak, Mateusz B., Coles, Simon J., Piligkos, Stergios, Lusby, Paul J. and Brechin, Euan K. (2014) “Converting” an hexametallic MnIII wheel to a dodecametallic MnIII wheel via ligand oximation. Chemical Communications, 50, (25), 3310-3312. (doi:10.1039/C3CC49583C).
Connell, Arthur, Holliman, Peter J., Davies, Matthew L., Gwenin, Christopher D., Weiss, Sophie, Pitak, Mateusz B., Horton, Peter N., Coles, Simon J. and Cooke, Graeme (2014) A study of dye anchoring points in half-squarylium dyes for dye-sensitized solar cells. Journal of Materials Chemistry A, 2, (11), 4055-4066. (doi:10.1039/C3TA15278B).
Bowden, Allen, Coles, Simon J., Pitak, Mateusz B. and Platt, Andrew W.G. (2014) Complexes of lanthanide nitrates with tri-isopropylphosphine oxide. Polyhedron, 68, 258-264. (doi:10.1016/j.poly.2013.10.028).
Sanz, Sergio, Frost, Jamie M., Lorusso, Giulia, Evangelisti, Marco, Pitak, Mateusz B., Coles, Simon J., Nichol, Gary S. and Brechin, Euan K. (2014) Combining oxime-based [Mn6] clusters with cyanometalates: 1D chains of [Mn6] SMMs from [M(CN)2]− (M = Au, Ag). Dalton Transactions, 43, (12), 4622-4625. (doi:10.1039/c3dt53502a).
Al-Fahdawi, Aeed S., Al-Kafajy, Hussain A., Al-Jeboori, Mohamad J., Coles, Simon J., Wilson, Claire and Potgieter, Herman (2014) N,N′-Bis(diphenylmethyl)benzene-1,4-diamine. Acta Crystallographica Section E Structure Reports Online, 70, (1), o66. (doi:10.1107/S1600536813033497). (PMID:24527002).
Chavda, Jai K., Procopiou, Panayiotis A., Horton, Peter N., Coles, Simon J. and Porter, Michael J. (2014) Synthetic studies towards the core structure of nakadomarin A by a thioamide-based strategy. European Journal of Organic Chemistry, 2014, (1), 129-139. (doi:10.1002/ejoc.201301063).
Jones, Richard H., Knight, Kevin S., Marshall, William G., Clews, John, Darton, Richard J., Pyatt, Daniel, Coles, Simon J. and Horton, Peter N. (2014) Colossal thermal expansion and negative thermal expansion in simple halogen bonded complexes. CrystEngComm, 16, (2), 237-243. (doi:10.1039/c3ce41909f).
Kirby, Isabelle L., Brightwell, Mark, Pitak, Mateusz B., Wilson, Claire, Coles, Simon J. and Gale, Philip A. (2014) Systematic experimental charge density analysis of anion receptor complexes. Physical Chemistry Chemical Physics, 16, 10943-10958. (doi:10.1039/c3cp54858a).
Tizzard, Graham J., Coles, Simon J., Edwards, Mark, Onyeabo, Romanus Oforbike, Allen, Mark and Spencer, John (2013) Synthesis and solid-state characterisation of 4-substituted methylidene oxindoles. Chemistry Central Journal, 7, 1-10. (doi:10.1186/1752-153X-7-182).
Kirby, Isabelle L., Pitak, Mateusz B., Wenzel, Marco, Wilson, Claire, Sparkes, Hazel A., Coles, Simon J. and Gale, Philip A. (2013) Systematic structural analysis of a series of anion receptor complexes. CrystEngComm, 15, (44), 9003-9010. (doi:10.1039/c3ce41503a).
Jones, R.H., Knight, K.S., Marshall, W.G., Coles, Simon J., Horton, Peter N. and Pitak, M.B. (2013) The competition between halogen bonds (Br···O) and C–H···O hydrogen bonds: the structure of the acetone–bromine complex revisited. CrystEngComm, 15, (42), 8572-8577. (doi:10.1039/C3CE41472H).
Amin, Jahangir, Chuckowree, Irina S., Wang, Minghua, Tizzard, Graham J., Coles, Simon J. and Spencer, John (2013) Synthesis of oxindole-based bioorganometallic kinase inhibitors incorporating one or more ferrocene groups. Organometallics, 32, (20), 5818-5825. (doi:10.1021/om400359m).
Díaz-Moscoso, Alejandro, Tizzard, Graham J., Coles, Simon J. and Cammidge, Andrew N. (2013) Synthesis of meso-substituted tetrabenzotriazaporphyrins: easy access to hybrid macrocycles. Angewandte Chemie International Edition (doi:10.1002/anie.201306151).
Gopee, Hemant, Kong, Xiangfei, He, Zhiqun, Chambrier, Isabelle, Hughes, David L., Tizzard, Graham J., Coles, Simon J. and Cammidge, Andrew N. (2013) Expanded porphyrin-like structures based on twinned triphenylenes. The Journal of Organic Chemistry, 78, (18), 9505-9511. (doi:10.1021/jo401551c).
Coles, Simon J., Whitby, Richard J., Day, A., Willoughby, Cerys, Tkachenko, V., Frey, Jeremy G. and Williams, A.J. (2013) Tablets in the lab: enabling the flow of chemical synthesis data into a chemistry repository. Abstracts of Papers of the American Chemical Society
Moynihan, Humphrey A., Hayes, John A., Eccles, Kevin S., Coles, Simon J. and Lawrence, Simon E. (2013) Hydrogen bonding in crystal forms of primary amide functionalised glucose and cellobiose. Carbohydrate Research, 374, 29-39. (doi:10.1016/j.carres.2013.03.024).
Sosa-Vargas, Lydia X., Chambrier, Isabelle, MacDonald, Colin J., Coles, Simon J., Tizzard, Graham J., Cammidge, Andrew N. and Cook, Michael J. (2013) Synthesis and characterization of some octaalkyl substituted lead phthalocyanines and unexpected variations in lead lability arising from the position of substituents and their chain length. Journal of Porphyrins and Phthalocyanines, 17, (06n07), 511-521. (doi:10.1142/S108842461350020X).
Sohail, Muhammad, Bassindale, Alan R., Taylor, Peter G., Korlyukov, Alexander A., Arkhipov, Dmitry E., Male, Louise, Coles, Simon J., Hursthouse, Michael B., Harrington, Ross W. and Clegg, William (2013) Correction to synthesis and hydrolysis–condensation study of water-soluble self-assembled pentacoordinate polysilylamides. Organometallics, 32, (9), 2874-2874. (doi:10.1021/om400319e).
Sohail, Muhammad, Bassindale, Alan R., Taylor, Peter G., Korlyukov, Alexander A., Arkhipov, Dmitry E., Male, Louise, Coles, Simon J. and Hursthouse, Michael B. (2013) Synthesis and hydrolysis–condensation study of water-soluble self-assembled pentacoordinate polysilylamides. Organometallics, 32, (6), 1721-1731. (doi:10.1021/om301137b).
Panisch, Robin, Bassindale, Alan R., Korlyukov, Alexander A., Pitak, Mateusz B., Coles, Simon J. and Taylor, Peter G. (2013) Selective derivatization and characterization of bifunctional “Janus-Type” cyclotetrasiloxanes. Organometallics, 32, (6), 1732-1742. (doi:10.1021/om301158w).
Baltus, Christine B., Chuckowree, Irina S., Press, Neil J., Day, Iain J., Coles, Simon J., Tizzard, Graham J. and Spencer, John (2013) Olefin cross-metathesis/Suzuki–Miyaura reactions on vinylphenylboronic acid pinacol esters. Tetrahedron Letters, 54, (10), 1211-1217. (doi:10.1016/j.tetlet.2012.12.081).
Threlfall, Terence L., De’Ath, Russell W. and Coles, Simon J. (2013) Metastable zone widths, conformational multiplicity, and seeding. Organic Process Research & Development, 17, (3), 578-584. (doi:10.1021/op3003486).
Price, D. J., Coles, S. J. and Hursthouse, M. B. (2013) Crystal structure of cobalt(II) 1,12-dodecanedioate trihydrate: a new layered coordination network. Journal of Structural Chemistry, 54, (2), 474-478. (doi:10.1134/S0022476613020327).
Özel Güven, Özden, Türk, Gökhan, Adler, Philip D.F., Coles, Simon J. and Hökelek, Tuncer (2013) 2-(2H-Indazol-2-yl)-1-phenylethanone. Acta Crystallographica Section E Structure Reports Online, 69, (2), o184-o184. (doi:10.1107/S1600536812051811).
Amin, Jahangir, Chuckowree, Irina, Tizzard, Graham J., Coles, Simon J., Wang, Minghua, Bingham, John P., Hartley, John A. and Spencer, John (2013) Targeting epidermal growth factor receptor with ferrocene-based kinase inhibitors. Organometallics, 32, (2), 509-513. (doi:10.1021/om300974d).
Özel Güven, Özden, Çapanlar, Seval, Adler, Philip D.F., Coles, Simon J. and Hökelek, Tuncer (2013) 1-{2-Benzyloxy-2-[4-(morpholin-4-yl)phenyl]ethyl}-1H-benzimidazole. Acta Crystallographica Section E Structure Reports Online, 69, (1), o147-o148. (doi:10.1107/S1600536812051306).
Frey, Jeremy G., Coles, Simon, Willoughby, Cerys and Bird, Colin (2013) Data curation issues in the chemical sciences. Information Standards Quarterly, 25, (3), Autumn Issue, 4-12. (doi:10.3789/isqv25no3.2013.02).
Rees, Gregory J., Day, Stephen P., Lari, Alberth, Howes, Andrew P., Iuga, Dinu, Pitak, Mateusz B., Coles, Simon J., Threlfall, Terry L., Light, Mark E., Smith, Mark E., Quigley, David, Wallis, John D. and Hanna, John V. (2013) A multinuclear solid state NMR, density functional theory and X-Ray diffraction study of hydrogen bonding in Group I hydrogen dibenzoates. CrystEngComm, 15, (43), 8823-8839. (doi:10.1039/c3ce41258j).
Almalioti, Foteini, MacDougall, James, Hughes, Stephen, Hasson, Mohammed M., Jenkins, Robert L., Ward, Benjamin D., Tizzard, Graham J., Coles, Simon J., Williams, David W., Bamford, Sarah, Fallis, Ian A. and Dervisi, Athanasia (2013) Convenient syntheses of cyanuric chloride-derived NHC ligands, their Ag(i) and Au(i) complexes and antimicrobial activity. Dalton Transactions, 42, (34), 12370-12380. (doi:10.1039/c3dt51400e).
Simpkins, Nigel S., Weske, Damian F., Male, Louise, Coles, Simon J. and Pitak, Mateusz B. (2013) Synthesis of fumaramide derived [3]rotaxanes as potential precursors for molecular boxes. Chemical Communications, 49, (44), 5010-5012. (doi:10.1039/c3cc42045k).
Sohail, M., Panisch, R., Bowden, A., Bassindale, A.R., Taylor, P.G., Korlyukov, A.A., Arkhipov, D.E., Male, L., Callear, S., Coles, S.J., Hursthouse, M.B., Harrington, R.W. and Clegg, W. (2013) Pentacoordinate silicon complexes with dynamic motion resembling a pendulum on the SN2 reaction pathway. Dalton Transactions, 42, (30), 10971-10981. (doi:10.1039/c3dt50613d).
Chepelin, Oleg, Ujma, Jakub, Wu, Xiaohua, Slawin, Alexandra M.Z., Pitak, Mateusz B., Coles, Simon J., Michel, Julien, Jones, Anita C., Barran, Perdita E. and Lusby, Paul J. (2012) Luminescent, enantiopure, phenylatopyridine iridium-based coordination capsules. Journal of the American Chemical Society, 134, (47), 19334-19337. (doi:10.1021/ja309031h).
Baltus, Christine B., Press, Neil J., Antonijevic, Milan D., Tizzard, Graham J., Coles, Simon J. and Spencer, John (2012) Synthesis of a biphenyl library for studies of hydrogen bonding in the solid state. Tetrahedron, 68, (45), 9272-9277. (doi:10.1016/j.tet.2012.08.062).
Routledge, Jack D., Hallett, Andrew J., Platts, James A., Horton, Peter N., Coles, Simon J. and Pope, Simon J.A. (2012) Tuning the electronics of phosphorescent, amide-functionalized, cyclometalated IrIII complexes: syntheses, structures, spectroscopy and theoretical studies. European Journal of Inorganic Chemistry, 2012, (25), 4065-4075. (doi:10.1002/ejic.201200647).
Beşli, Serap, Coles, Simon J., Coles, L. Susanne, Davies, David B. and Kılıç, Adem (2012) Investigation of a spiro to ansa rearrangement with di-functional alcohols in cyclotriphosphazene derivatives. Polyhedron, 43, (1), 176-184. (doi:10.1016/j.poly.2012.06.014).
Spencer, John, Patel, Hiren, Deadman, John J., Palmer, Rex A., Male, Louise, Coles, Simon J., Uzoh, Ogaga G. and Price, Sarah L. (2012) The unexpected but predictable tetrazole packing in flexible 1-benzyl-1H-tetrazole. CrystEngComm, 14, (20), 6441-6446. (doi:10.1039/c2ce25940k).
Jacobs, Elizabeth A., Fuller, Anna, Coles, Simon J., Jones, Garth A., Tizzard, Graham J., Wright, Joseph A. and Lancaster, Simon J. (2012) Synthesis and structure of amido- and imido(pentafluorophenyl)borane zirconocene and hafnocene complexes: N-H and B-H activation. Chemistry - A European Journal, 18, (28), 8647-8658. (doi:10.1002/chem.201200704).
Chuckowree, Irina, Ali Syed, Murtaza, Getti, Giulia, Parbhu Patel, Asha, Garner, Hannah, Tizzard, Graham J., Coles, Simon J. and Spencer, John (2012) Synthesis of a 1,3,5-benzotriazepine-2,4-dione based library. Tetrahedron Letters, 53, (28), 3607-3611. (doi:10.1016/j.tetlet.2012.05.025).
Neylon, Cameron, Aerts, Jan, Brown, C. Titus, Coles, Simon J., Hatton, Les, Lemire, Daniel, Millman, K. Jarrod, Murray-Rust, Peter, Perez, Fernando, Saunders, Neil, Shah, Nigam, Smith, Arfon, Varoquaux, Gaël and Willighagen, Egon (2012) Editorial. Changing computational research. The challenges ahead. Source Code for Biology and Medicine, 7, (2) (doi:10.1186/1751-0473-7-2). (PMID:22460880).
Holliman, Peter J., Mohsen, Moneer, Connell, Arthur, Davies, Matthew L., Al-Salihi, Kareem, Pitak, Mateusz B., Tizzard, Graham J., Coles, Simon J., Harrington, Ross W., Clegg, William, Serpa, Carlos, Fontes, Octávio H., Charbonneau, Cecile and Carnie, Matthew J. (2012) Ultra-fast co-sensitization and tri-sensitization of dye-sensitized solar cells with N719, SQ1 and triarylamine dyes. Journal of Materials Chemistry, 22, (26), 13318-13327. (doi:10.1039/c2jm31314f).
Grainger, Richard S., Betou, Marie, Male, Louise, Pitak, Mateusz B. and Coles, Simon J. (2012) Semipinacol rearrangement ofCis-fused β-lactam diols into keto-bridged bicyclic lactams. Organic Letters, 14, (9), 2234-2237. (doi:10.1021/ol300605y).
Bowden, Allen, Coles, Simon J., Pitak, Mateusz B. and Platt, Andrew W. G. (2012) Complexes of lanthanide nitrates with tri tert butylphosphine oxide. Inorganic Chemistry, 51, (7), 4379-4389. (doi:10.1021/ic300142r).
Wright, Iain A., Kanibolotsky, Alexander L., Cameron, Joseph, Tuttle, Tell, Skabara, Peter J., Coles, Simon J., Howells, Calvyn T., Thomson, Stuart A. J., Gambino, Salvatore and Samuel, Ifor D. W. (2012) Oligothiophene cruciform with a germanium spiro center: a promising material for organic photovoltaics. Angewandte Chemie International Edition, 51, (19), 4562-4567. (doi:10.1002/anie.201109074).
Spencer, John, Patel, Hiren, Amin, Jahangir, Callear, Samantha K., Coles, Simon J., Deadman, John J., Furman, Christophe, Mansouri, Roxane, Chavatte, Philippe and Millet, Régis (2012) Microwave-mediated synthesis and manipulation of a 2-substituted-5-aminooxazole-4-carbonitrile library. Tetrahedron Letters, 53, (13), 1656-1659. (doi:10.1016/j.tetlet.2012.01.081).
Busschaert, Nathalie, Kirby, Isabelle L., Young, Sarah, Coles, Simon J., Horton, Peter N., Light, Mark E. and Gale, Philip A. (2012) Squaramides as potent transmembrane anion transporters. Angewandte Chemie International Edition, 51, (18), 4426-4430. (doi:10.1002/anie.201200729).
Gaw, Kirsty G., Smith, Martin B., Wright, John B., Slawin, Alexandra M.Z., Coles, Simon J., Hursthouse, Michael B. and Tizzard, Graham J. (2012) Square-planar metal(II) complexes containing ester functionalised bis(phosphino)amines: mild P−N methanolysis and Carene−H cyclometallation. Journal of Organometallic Chemistry, 699, 39-47. (doi:10.1016/j.jorganchem.2011.11.003).
Spencer, John, Amin, Jahangir, Boddiboyena, Ramesh, Packham, Graham, Cavell, Breeze E., Syed Alwi, Sharifah S., Paranal, Ronald M., Heightman, Tom D., Wang, Minghua, Marsden, Brian, Coxhead, Peter, Guille, Matthew, Tizzard, Graham J., Coles, Simon J. and Bradner., James E. (2012) Click JAHAs: conformationally restricted ferrocene-based histone deacetylase inhibitors. Medicinal Chemistry Communications (MedChemComm), 3, (1), 61-64. (doi:10.1039/c1md00203a).
Özel Güven, Ö., Bayraktar, M., Coles, S.J. and Hökelek, T. (2012) 2-(1H-Benzotriazol-1-yl)-1-(furan-2-yl)ethanol. Acta Crystallographica Section E: Structure Reports Online, 68, (1), o72. (doi:10.1107/s1600536811051798).
Özel Güven, Ö., Bayraktar, M., Coles, S.J. and Hökelek, T. (2012) 1-[2-(2,4-Dichlorobenzyloxy)-2-(furan-2-yl)ethyl]-1H-benzotriazole. Acta Crystallographica Section E: Structure Reports Online, 68, (1), o139-o140. (doi:10.1107/s1600536811053104).
Taylor, Peter G., Bassindale, Alan R., El Aziz, Youssef, Pourny, Manuel, Stevenson, Richard, Hursthouse, Michael B. and Coles, Simon J. (2012) Further studies of fluoride ion entrapment in octasilsesquioxane cages; X-ray crystal structure studies and factors that affect their formation. Dalton Transactions, 41, (7), 2048-2059. (doi:10.1039/c1dt11340b).
Kaur, Sandeep, Findlay, Neil J., Kanibolotsky, Alexander L., Elmasly, Saadeldin E.T., Skabara, Peter J., Berridge, Rory, Wilson, Claire and Coles, Simon J. (2012) Electrochromic properties of a poly(dithienylfuran) derivative featuring a redox-active dithiin unit. Polymer Chemistry, 3, (8), 2277-2286. (doi:10.1039/c2py20277h).
Lari, A, Pitak, Mateusz, Coles, Simon J., Rees, Gethin, Day, S.P., Smith , M.E., Hanna, J.V. and Wallis, J.D. (2012) Models for incomplete nucleophilic attack on a protonated carbonyl group and electron-deficient alkenes: salts and zwitterions from 1-dimethylamino-naphthalene-8-carbaldehyde. Organic & Biomolecular Chemistry, 10, (38), 7763-7779. (doi:10.1039/C2OB25929J ).
Hallett, Andrew J., White, Nathan, Wu, Wanhua, Cui, Xiaoneng, Horton, Peter N., Coles, Simon J., Zhao, Jianzhang and Pope, Simon J.A. (2012) Enhanced photooxidation sensitizers: the first examples of cyclometalated pyrene complexes of iridium(III). Chemical Communications, 48, (88), 10838-10840. (doi:10.1039/c2cc35907c).
Coles, Simon J., Dale, Sophie H., Elsegood, Mark R. J., Gaw, Kirsty G., Gelbrich, Thomas, Hursthouse, Michael B., Light, Mark E., Noble, Thomas A. and Smith, Martin B. (2012) Diverse coordination behaviour of phosphorus(V)-functionalised 6-chloroaminobenzothiazole anions at various metal centres. European Journal of Inorganic Chemistry, 2012, (5), 859-865. (doi:10.1002/ejic.201100960).
Marshall, Paul, Jenkins, Robert L., Clegg, William, Harrington, Ross W., Callear, Samantha K., Coles, Simon J., Fallis, Ian A. and Dervisi, Athanasia (2012) Chiral Ag(i) and Pt(ii) complexes of ditopic NHC ligands: synthesis, structural and spectroscopic properties. Dalton Transactions, (41), 12839-12846. (doi:10.1039/c2dt31740k).
Özel Güven, Özden, Bayraktar, Meral, Coles, Simon J. and Hökelek, Tuncer (2011) 1-[2-(2,5-Dichlorobenzyloxy)-2-phenylethyl]-1H-benzotriazole. Acta Crystallographica Section E: Structure Reports Online, 67, (12), o3177-o3178. (doi:10.1107/s1600536811044783).
Spencer, John, Patel, Hiren, Callear, Samantha K., Coles, Simon J. and Deadman, John J. (2011) Synthesis and solid state study of pyridine- and pyrimidine-based fragment libraries. Tetrahedron Letters, 52, (45), 5905-5909. (doi:10.1016/j.tetlet.2011.07.147).
Horton, Peter N., Coles, Simon, Mohamed, Shaaban K., El-Remaily, Mahmoud A. A. and Soliman, A. M. (2011) 2-(1,3-Benzothiazol-2-yl)guanidin-2-ium acetate. Acta Crystallographica Section E Structure Reports Online, 67, (11), p.o2920. (doi:10.1107/s160053681104089x).
Wright, Iain A., Skabara, Peter J., Forgie, John C., Kanibolotsky, Alexander L., González, Blanca, Coles, Simon J., Gambino, Salvatore and Samuel, Ifor D. W. (2011) Electronic, redox and charge transport properties of an unusual hybrid structure: a bis(septithiophene) bridged by a fused tetrathiafulvalene (TTF). [in special issue: Celebrating the 70th birthday of Professor Fred Wudl ] Journal of Materials Chemistry, 21, (5), 1462-1469. (doi:10.1039/c0jm02293d).
Özel Güven, Özden, Çapanlar, Seval, Coles, Simon J. and Hökelek, Tuncer (2011) 2-(1H-Benzotriazol-1-yl)-3-(2,6-dichlorophenyl)-1-phenylpropan-1-ol. Acta Crystallographica Section E Structure Reports Online, 67, (9), o2510-o2510. (doi:10.1107/S1600536811034738).
Mendham, Andrew P., Spencer, John, Chowdhry, Babur Z., Dines, Trevor J., Mujahid, Muhammad, Palmer, Rex A., Tizzard, Graham J. and Coles, Simon J. (2011) X-ray crystallographic structure of the cyclic Di-amino acid peptide: N,N′-diacetyl-cyclo(Gly-Gly). Journal of Chemical Crystallography, 41, (9), 1323-1327. (doi:10.1007/s10870-011-0097-4).
Aragoni, M. Carla, Arca, Massimiliano, Coles, Simon J., Devillanova, Francesco A., Hursthouse, Michael B., Coles, Susanne L., Isaia, Francesco, Lippolis, Vito and Mancini, Annalisa (2011) CT-adduct vs. pyridinium polyhalide salt formation in the reactions between polypyridyl donors and dihalogens: reactivity of 1,4-di-(3′-pyridylethynyl)benzene towards Br2 and I2. CrystEngComm, 13, (21), 6319-6322. (doi:10.1039/c1ce05954h).
Mendham, Andrew P., Spencer, John, Chowdhry, Babur Z., Dines, Trevor J., Mujahid, Muhammad, Palmer, Rex A., Tizzard, Graham J. and Coles, Simon J. (2011) X-ray crystallographic structure and absolute configuration of the cyclic Di-amino acid peptide: cyclo(l-HomoCySH-l-HomoCySH). Journal of Chemical Crystallography, 41, (9), 1328-1334. (doi:10.1007/s10870-011-0098-3).
Chio, Freda K., Warne, Julie, Gough, Damien, Penny, Mark, Green , Sasa, Coles, Simon J., Hursthouse, M, Jones, Peter, Hassall, Lorraine, McGuire, Thomas M. and Dobbs, Adrian P. (2011) On the choice of Lewis acids for the Prins reaction; two total syntheses of (±)-Civet. Tetrahedron, 67, (27-28), 5107-5124. (doi:10.1016/j.tet.2011.05.019).
Chio, Freda K., Warne, Julie, Gough, Damien, Penny, Mark, Green , Sasa, Coles, Simon J., Hursthouse, Mike B., Jones, Peter, Hassall, Lorraine, McGuire, Thomas M. and Dobbs, Adrian P. (2011) On the choice of Lewis acids for the Prins reaction; two total syntheses of (±)-Civet. Tetrahedron, 67, (27-28), 5107-5124. (doi:10.1016/j.tet.2011.05.019).
Spencer, J., Nielsen, B.V., Thomas, Michael J.K., Male, Louise and Coles, S.J. (2011) The Knoevenagel product of indolin-2-one and ferrocene-1,1′-dicarbaldehyde. Acta Crystallographica Section C: Crystal Structure Communications, 67, (7), m245-m248. (doi:10.1107/S0108270111021536).
Spencer, John, Amin, Jahangir, Coxhead, Peter, McGeehan, John, Richards, Christopher J., Tizzard, Graham J., Coles, Simon J., Bingham, John P., Hartley, John A., Feng, Li, Meggers, Eric and Guille, Matthew (2011) Size does matter. Sterically demanding metallocene-substituted 3-methylidene-oxindoles exhibit poor kinase inhibitory action. Organometallics, 30, (11), 3177-3181. (doi:10.1021/om200278j).
Dogan, Huseyin Zekeriya, Sengul, Abdurrahman and Coles, Simon John (2011) 1-[6-(6-Acetylpyridin-2-yl)pyridin-2-yl]ethanone. Acta Crystallographica Section E: Structure Reports Online, 67, (6), o1295-o1295. (doi:10.1107/S160053681101556X).
Spencer, John, Amin, Jahangir, Wang, Minghua, Packham, Graham, Alwi, Sharifah S. Syed, Tizzard, Graham J., Coles, Simon J., Paranal, Ronald M., Bradner, James E. and Heightman, Tom D. (2011) Synthesis and biological evaluation of JAHAs: ferrocene-based histone deacetylase inhibitors. ACS Medicinal Chemistry Letters, 2, (5), 358-362. (doi:10.1021/ml100295v). (PMID:21572592).
Beşli, Serap, Coles, Simon J., Davies, David B., Kılıç, Adem, Okutan, Elif, Shaw, Robert A., Eçik, Esra Tanrıverdi and Çiftçi, Gönül Yenilmez (2011) Competitive formation of cis and trans derivatives in the nucleophilic substitution reactions of cyclophosphazenes having a mono-spiro P–NHR group. Dalton Transactions, 40, (18), 4959-4969. (doi:10.1039/c1dt10176e).
Spencer, John, Rathnam, Rajendra P., Harvey, Alan L., Clements, Carol J., Clark, Rachel L., Barrett, Michael P., Wong, Pui Ee, Male, Louise, Coles, Simon J. and Mackay, Simon P. (2011) Synthesis and biological evaluation of 1,4-benzodiazepin-2-ones with antitrypanosomal activity. Bioorganic & Medicinal Chemistry, 19, (5), 1802-1815. (doi:10.1016/j.bmc.2011.01.010).
Beşli, Serap, Coles, Simon J., Davarcı, Derya, Davies, David B. and Yuksel, Fatma (2011) Effect of chain length on the formation of intramolecular and intermolecular products: reaction of diols with cyclotriphosphazene. Polyhedron, 30, (2), 329-339. (doi:10.1016/j.poly.2010.10.020).
Muhammad, Sohail, Bassindale, Alan R., Taylor, Peter G., Male, Louise, Coles, Simon J. and Hursthouse, Michael B. (2011) Study of binuclear silicon complexes of Diketopiperazine at SN2 reaction profile. Organometallics, 30, (3), 564-571. (doi:10.1021/om1009318).
Albers, Thomas, Baker , Julia, Coles, Simon J., Edwards, Peter G., Kariuki, Benson and Newman, Paul D. (2011) Iron(ii) template synthesis of benzannulated triphospha- and triarsamacrocycles. Dalton Transactions, 40, (37), 9525-9532. (doi:10.1039/c0dt01724h).
Spencer, John, Amin, Jahangir, Callear, Samantha K., Tizzard, Graham J., Coles, Simon J., Coxhead, Peter and Guille, Matthew (2011) Synthesis and evaluation of metallocene containing methylidene-1,3-dihydro-2H-indol-2-ones as kinase inhibitors. Metallomics, 3, (6), 600-608. (doi:10.1039/c1mt00017a).
Spencer, John, Baltus, Christine B., Patel, Hiren, Press, Neil J., Callear, Samantha K., Male, Louise and Coles, Simon J. (2011) Microwave-mediated synthesis of an arylboronate library. ACS Combinatorial Science, 13, (1), 24-31. (doi:10.1021/co100011g).
Beşli, Serap, Coles, Simon J., Davies, David B., Kılıç, Adem and Shaw, Robert A. (2011) Bridged cyclophosphazenes resulting from deprotonation reactions of cyclotriphophazenes bearing a P–NH group. Dalton Transactions, 40, (19), 5307-5315. (doi:10.1039/c1dt10073d).
Wright, Iain A., Skabara, Peter J., Forgie, John C., Kanibolotsky, Alexander L., González, Blanca, Coles, Simon J., Gambino, Salvatore and Samuel, Ifor D. W. (2011) Electronic, redox and charge transport properties of an unusual hybrid structure: a bis(septithiophene) bridged by a fused tetrathiafulvalene (TTF). [in special issue: Celebrating the 70th birthday of Professor Fred Wudl] Journal of Materials Chemistry, 21, (5), 1462-1469. (doi:10.1039/c0jm02293d).
Jones, Raymond C. F., Iley, James N., Sanchis-Amat, Maria, Zhang, Xiaohui, McKee, Vickie, Coles, Simon J. and Gelbrich, Thomas (2011) Imidazolium ylides from a conjugate addition–proton transfer route and their cycloaddition reactions. Chemical Communications, 47, (28), 7965-7967. (doi:10.1039/c1cc12255j).
Hacıvelioğlu, Ferda, Montis, Riccardo, Davies, David B., Kılıç, Adem, Hursthouse, Michael B. and Coles, Simon J. (2011) Enantiotropic conformational polymorphism in 2,2,4,4-bis-(2′,2′-dimethylpropane-1′,3′-dioxy)-6,6-dichlorocyclotriphosphazene. CrystEngComm, 13, (12), 4102-4109. (doi:10.1039/c1ce05163f).
Pickton, M., Morris, D., Meece, S., Coles, S.J. and Hitchcock, S. (2010) Preserving repository content: practical tools for repository managers. Journal of Digital Information (Submitted).
Uslu, Aylin, Coles, Simon J., Davies, David B., Esen, Mükremin, Hursthouse, Michael B. and Kılıç, Adem (2010) Effect of gem 2,2′-disubstitution and base in the formation of spiro- and ansa-1,3-propandioxy derivatives of cyclotriphosphazenes. Inorganica Chimica Acta, 363, (13), 3506-3515. (doi:10.1016/j.ica.2010.07.005).
Vilela, Filipe, Skabara, Peter J., Mason, Christopher R., Westgate, Thomas D.J., Luquin, Asun, Coles, Simon J. and Hursthouse, Michael B. (2010) Redox-active tetrathiafulvalene and dithiolene compounds derived from allylic 1,4-diol rearrangement products of disubstituted 1,3-dithiole derivatives. Beilstein Journal of Organic Chemistry, 6, 1002-1014. (doi:10.3762/bjoc.6.113).
Özel Güven, Ö., Bayraktar, M., Coles, S.J. and Hökelek, T. (2010) 1-[2-(4-Chlorobenzyloxy)-2-phenylethyl]-1H-benzotriazole. Acta Crystallographica Section E: Structure Reports Online, 66, (6), o1246-o1247. (doi:10.1107/s1600536810015692).
McEntee, Greg J., Skabara, Peter J., Vilela, Filipe, Tierney, Steven, Samuel, Ifor D.W., Gambino, Salvatore, Coles, Simon J., Hursthouse, Michael B., Harrington, Ross W. and Clegg, William (2010) Synthesis and electropolymerization of hexadecyl functionalized bithiophene and thieno[3,2-b]thiophene end-capped with EDOT and EDTT units. Chemistry of Materials, 22, (9), 3000-3008. (doi:10.1021/cm100514r).
Iglesias, Manuel, Beetstra, Dirk J., Cavell, Kingsley J., Dervisi, Athanasia, Fallis, Ian A., Kariuki, Benson, Harrington, Ross W., Clegg, William, Horton, Peter N., Coles, Simon J. and Hursthouse, Michael B. (2010) Expanded-ring and backbone-functionalised N-heterocyclic carbenes. European Journal of Inorganic Chemistry, 2010, (11), 1604-1607. (doi:10.1002/ejic.200901182).
Özel Güven, Ö., Bayraktar, M., Coles, S.J. and Hökelek, T. (2010) 2-(1H-Benzotriazol-1-yl)-1-phenylethanol. Acta Crystallographica Section E: Structure Reports Online, 66, (4), o959-o959. (doi:10.1107/s1600536810011098).
Révérend, Benjamin J.D., Fryer, Peter J., Coles, Simon and Bakalis, Serafim (2010) A method to qualify and quantify the crystalline state of cocoa butter in industrial chocolate. Journal of the American Oil Chemists' Society, 87, (3), 239-246. (doi:10.1007/s11746-009-1498-9).
Spencer, J., Chowdhry, B.Z., Hamid, S., Mendham, A.P., Male, L., Coles, S.J. and Hursthouse, M.B. (2010) Seven 3-methylidene-1H-indol-2(3H)-ones related to the multiple-receptor tyrosine kinase inhibitor sunitinib. Acta Crystallographica Section C: Crystal Structure Communications, 66, (2), o71-o78. (doi:10.1107/S0108270109054134).
Gasser, Gilles, Carr, Jonathan D., Coles, Simon J., Green, Stephen J., Hursthouse, Michael B., Cafferkey, Sean M., Stoeckli-Evans, Helen and Tucker, James H.R. (2010) Synthesis and complexation properties of novel triazoyl-based ferrocenyl ligands. Journal of Organometallic Chemistry, 695, (2), 249-255. (doi:10.1016/j.jorganchem.2009.10.004).
Santos, Maria M.M., Faria, Natália, Iley, Jim, Coles, Simon J., Hursthouse, Michael B., Martins, M. Luz and Moreira, Rui (2010) Reaction of naphthoquinones with substituted nitromethanes. Facile synthesis and antifungal activity of naphtho[2,3-d]isoxazole-4,9-diones. Bioorganic & Medicinal Chemistry Letters, 20, (1), 193-195. (doi:10.1016/j.bmcl.2009.10.137). (PMID:19926280).
Özel Güven, Ö., Tahtacı, H., Coles, S.J. and Hökelek, T. (2010) 1-[2-(2,6-Dichlorobenzyloxy)-2-(2-furyl)ethyl]-1H-1,2,4-triazole. Acta Crystallographica Section E: Structure Reports Online, 66, (1), o107-o108. (doi:10.1107/S1600536809052568).
Wood, Mark E., Bissiriou, Sabine, Lowe, Christopher, Norrish, Andrew M., Sénéchal, Katell, Windeatt, Kim M., Coles, Simon J. and Hursthouse, Michael B. (2010) Synthetic use of the primary kinetic isotope effect in hydrogen atom transfer: generation of α-aminoalkyl radicals. Organic & Biomolecular Chemistry, 8, (20), 4653-4665. (doi:10.1039/c0ob00205d).
Afonina, Irina, Skabara, Peter J., Vilela, Filipe, Kanibolotsky, Alexander L., Forgie, John C., Bansal, Ashu K., Turnbull, Graham A., Samuel, Ifor D. W., Labram, John G., Anthopoulos, Thomas D., Coles, Simon J. and Hursthouse, Michael B. (2010) Synthesis and characterisation of new diindenodithienothiophene (DITT) based materials. Journal of Materials Chemistry, 20, (6), 1112-1116. (doi:10.1039/b919574b).
Brondel, Nicolas, Moynihan, Eamonn J.A., Lehane, K. Niamh, Eccles, Kevin S., Elcoate, Curtis J., Coles, Simon J., Lawrence, Simon E. and Maguire, Anita R. (2010) Does intermolecular S=O⋯H–C–S=O hydrogen bonding in sulfoxides and sulfones provide a robust supramolecular synthon in the solid state? CrystEngComm, 12, (10), 2910-2927. (doi:10.1039/c000371a).
Galán-Mascarós, José R., Coronado, Eugenio, Goddard, Paul A., Singleton, John, Coldea, Amalia I., Wallis, John D., Coles, Simon J. and Alberola, Antonio (2010) A chiral ferromagnetic molecular metal. Journal of the American Chemical Society, 132, (27), 9271-9273. (doi:10.1021/ja103147k).
Fuller, Anna-Marie, Mountford, Andrew J., Scott, Matthew L., Coles, Simon J., Horton, Peter N., Hughes, David L., Hursthouse, Michael B. and Lancaster, Simon J. (2009) Synthesis, structure, and stability of adducts between phosphide and amide anions and the Lewis acids borane, tris(pentafluorophenyl)borane, and tris(pentafluorophenyl)alane. Inorganic Chemistry, 48, (23), 11474-11482. (doi:10.1021/ic901799q).
Fuller, Anna-Marie, Mountford, Andrew J., Scott, Matthew L., Coles, Simon J., Horton, Peter N., Hughes, David L., Hursthouse, Michael B. and Lancaster, Simon J. (2009) Synthesis, structure, and stability of adducts between phosphide and amide anions and the Lewis acids borane, tris(pentafluorophenyl)borane, and tris(pentafluorophenyl)alane. Inorganic Chemistry, 48, (23), 11474-11482. (doi:10.1021/ic901799q).
Beşli, Serap, Coles, Simon J., Davies, David B., Erkovan, Ayşen O., Hursthouse, Michael B. and Kılıç, Adem (2009) Single-, double- and triple-bridged derivatives of cyclotriphosphazenes with an octafluorohexane-1,6-diol. Polyhedron, 28, (16), 3593-3599. (doi:10.1016/j.poly.2009.07.042).
Kanibolotsky, Alexander L., Forgie, John C., McEntee, Greg J., Talpur, M. Munsif A., Skabara, Peter J., Westgate, Thomas D.J., McDouall, Joseph J.W., Auinger, Michael, Coles, Simon J. and Hursthouse, Michael B. (2009) Controlling the conformational changes in donor-acceptor [4]-dendralenes through intramolecular charge-transfer processes. Chemistry - A European Journal, 15, (43), 11581-11593. (doi:10.1002/chem.200900656).
Coles, S. J., Gelbrich, T., Griesser, U. J., Hursthouse, M. B., Pitak, M. and Threlfall, T. (2009) The elusive high temperature solid-state structure ofd,l-norleucine. Crystal Growth & Design, 9, (11), 4610-4612. (doi:10.1021/cg901045t).
Özel Güven, Ö., Tahtacı, H., Coles, S.J. and Hökelek, T. (2009) 1-[2-(2,4-Dichlorobenzyloxy)-2-(2-furyl)ethyl]-1H-1,2,4-triazole. Acta Crystallographica Section E: Structure Reports Online, 65, (11), o2868-o2869. (doi:10.1107/S1600536809044018).
Beşli, Serap, Coles, Simon J., Davies, David B., Kılıç, Adem, Okutan, Elif, Shaw, Robert A., Tanrıverdi, Esra and Çiftçi, Gönül Yenilmez (2009) A cis-directing effect towards diols by an exocyclic P-NHR moiety in cyclotriphosphazenes. Inorganic Chemistry Communications, 12, (8), 773-777. (doi:10.1016/j.inoche.2009.06.014).
Özel Güven, Ö., Erdoğan, T., Coles, S.J. and Hökelek, T. (2009) 2-(1H-Benzimidazol-1-yl)-1-(2-furyl)ethanoneO-isopropyloxime. Acta Crystallographica Section E: Structure Reports Online, 65, (7), o1604-o1605. (doi:10.1107/S1600536809022302).
Özel Güven, Ö., Erdoğan, T., Coles, S.J. and Hökelek, T. (2009) 2-(1H-Benzimidazol-1-yl)-1-(2-furyl)ethanoneO-propyloxime. Acta Crystallographica Section E: Structure Reports Online, 65, (7), o1517-o1518. (doi:10.1107/S1600536809020844).
Connell, Arthur, Holliman, Peter J., Butler, Ian R., Male, Louise, Coles, Simon J., Horton, Peter N., Hursthouse, Michael B., Clegg, William and Russo, Luca (2009) The highly regiospecific synthesis and crystal structure determination of 1,1′-2,5′ substituted ring-locked ferrocenes. Journal of Organometallic Chemistry, 694, (13), 2020-2028. (doi:10.1016/j.jorganchem.2009.01.049).
Connell, Arthur, Holliman, Peter J., Butler, Ian R., Male, Louise, Coles, Simon J., Horton, Peter N., Hursthouse, Michael B., Clegg, William and Russo, Luca (2009) The highly regiospecific synthesis and crystal structure determination of 1,1′-2,5′ substituted ring-locked ferrocenes. Journal of Organometallic Chemistry, 694, (13), 2020-2028. (doi:10.1016/j.jorganchem.2009.01.049).
Coles, Simon, Davies, David, Hursthouse, Michael, Yeşilot, Serkan, Çoşut, Bünyemin and Kılıç, Adem (2009) Absolute structure determination as a reference for the enantiomeric resolution of racemic mixtures of cyclophosphazenesviachiral high-performance liquid chromatography. Acta Crystallographica Section B Structural Science, 65, (3), 355-362. (doi:10.1107/S0108768109006120).
Coles, S., Davies, D., Hursthouse, M., Kilic, A., Yesilot, S. and Cosut, B. (2009) Absolute structure determination as a reference for the enantiomeric resolution of racemic mixtures of cyclophosphazenes via chiral high-performance liquid chromatography. Acta Crystallographica Section B - Structural Science, 65, part 3, 355-362. (doi:10.1107/S0108768109006120). (PMID:19461146).
Forgie, John C., Kanibolotsky, Alexander L., Skabara, Peter J., Coles, Simon J., Hursthouse, Michael B., Harrington, Ross W. and Clegg, William (2009) Electrochemical, spectroelectrochemical, and comparative studies of novel organic conjugated monomers and polymers featuring the redox-active unit tetrathianaphthalene. Macromolecules, 42, (7), 2570-2580. (doi:10.1021/ma900010n).
Anjos, Tania, Charlton, Adam, Coles, Simon J., Croft, Anna K., Hursthouse, Michael B., Kalaji, Maher, Murphy, Patrick J. and Roberts-Bleming, Susan J. (2009) Electropolymerization studies on a series of thiophene-substituted 1,3-Dithiole-2-ones: solid-state preparation of a novel TTF-derivatized polythiophene. Macromolecules, 42, (7), 2505-2515. (doi:10.1021/ma802181b).
Jones, Raymond C. F., Yau, Sze Chak, Iley, James N., Smith, Janet E., Dickson, James, Elsegood, Mark R. J., McKee, Vickie and Coles, Simon J. (2009) Synthesis of the pyoverdin chromophore by a biomimetic oxidative cyclization. Organic Letters, 11, (7), 1519-1522. (doi:10.1021/ol802804c).
Knight, J.C., Saad, F.A., Amoroso, A.J., Kariuki, B.M. and Coles, S.J. (2009) rac-N-{6-[Bromo(hydroxy)methyl]-2-pyridyl}pivalamide. Acta Crystallographica Section E: Structure Reports Online, 65, (3), o647. (doi:10.1107/S1600536809006795).
Brazier, John B., Evans, Gareth, Gibbs, Timothy J. K., Coles, Simon J., Hursthouse, Michael B., Platts, James A. and Tomkinson, Nicholas C. O. (2009) Solution phase, solid state, and theoretical investigations on the MacMillan imidazolidinone. Organic Letters, 11, (1), 133-136. (doi:10.1021/ol802512y).
Crouch, David J., Skabara, Peter J., Heeney, Martin, McCulloch, Iain, Sparrowe, David, Coles, Simon J. and Hursthouse, Michael B. (2008) Hexyl-substituted oligoselenophenes with central tetrafluorophenylene units: synthesis, characterisation and application in organic field effect transistors. Macromolecular Rapid Communications, 29, (22), 1839-1843. (doi:10.1002/marc.200800449).
Guiry, Kevin P., Coles, Simon J., Moynihan, Humphrey A. and Lawrence, Simon E. (2008) Effect of 1-deoxy-d-lactose upon the crystallization ofd-lactose. Crystal Growth & Design, 8, (11), 3927-3934. (doi:10.1021/cg070598n).
Coles, S.J., Sengul, A., Kurt, O. and Altin, S. (2008) {N,N′-Bis[1-(2-pyridyl)ethylidene]ethane-1,2-diamine-κ4N,N′,N′′,N′′′}bis(trifluoromethanesulfanato-κO)copper(II). Acta Crystallographica Section E: Structure Reports Online, 64, (11), m1435. (doi:10.1107/S1600536808033151).
Özel Güven, Ö., Tahtaci, H., Coles, S.J. and Hökelek, T. (2008) 1-[2-(4-Bromobenzyloxy)-2-phenylethyl]-1H-1,2,4-triazole. Acta Crystallographica Section E: Structure Reports Online, 64, (10), o1914-o1915. (doi:10.1107/S1600536808027748).
Fuller, Anna-Marie, Mountford, Andrew J., Coles, Simon J., Horton, Peter N., Hughes, David L., Hursthouse, Michael B., Male, Louise and Lancaster, Simon J. (2008) The synthesis, molecular structure and supramolecular architecture of complexes between the ammonia adduct of tris(pentafluorophenyl)boron and a series of mono and polydentate hydrogen-bond acceptors. Dalton Transactions, (45), 6381-6392. (doi:10.1039/b808208a). (PMID:19002324).
Bilge, Selen, Coles, Simon J., Davies, David B., Hursthouse, Michael B., Kilic, Zeynel, Rutherford, John S. and Shaw, Robert A. (2008) Clathrate and channel inclusion systems co-exist in the crystal structure of a bis-C-pivot macrocycle (Z′ = 2). Crystal Engineering Communications, 7, 873-878. (doi:10.1039/B716882A).
Skabara, P.J., Pozo-Gonzalo, C., Miazza, N.L., Laguna, M., Cerrada, E., Luquin, A., Gonzalez, B., Coles, S.J., Hursthouse, M.B., Harrington, R.W. and Clegg, W. (2008) Novel dithiolene complexes incorporating conjugated electroactive ligands. Dalton Transactions, (23), 3070-3079. (doi:10.1039/b801187g).
Berry, D.J., Seaton, C.C., Clegg, W., Harrington, R.W., Coles, S.J., Horton, P.N., Hursthouse, M.B., Storey, R., Jones, W., Friscic, T. and Blagden, N. (2008) Applying hot-stage microscopy to co-crystal screening: A study of nicotinamide with seven active pharmaceutical ingredients. Crystal Growth & Design, 8, (5), 1697-1712. (doi:10.1021/cg800035w).
Dunford, D., Guyader, M., Jones, S., Knight, D.W., Hursthouse, M.B. and Coles, S.J. (2008) On the highly stereoselective addition of lithio-acetylides to alpha-hydroxy-ketones. Tetrahedron Letters, 49, (14), 2240-2242. (doi:10.1016/j.tetlet.2008.02.032).
Evans, G., Gibbs, T.J.K., Jenkins, R.L., Coles, S.J., Hursthouse, M.B., Platts, J.A. and Tomkinson, N.C.O. (2008) Kinetics of iminium ion catalysis. Angewandte Chemie International Edition, 47, (15), 2820-2823. (doi:10.1002/anie.200705539).
Martin, Eddy, Spendley, Claire, Mountford, Andrew J., Coles, Simon J., Horton, Peter N., Hughes, David L., Hursthouse, Michael B. and Lancaster, Simon J. (2008) Synthesis, structure, and supramolecular architecture of benzonitrile and pyridine adducts of bis(pentafluorophenyl)zinc: pentafluorophenyl-aryl interactions versus homoaromatic pairing. Organometallics, 27, (7), 1436-1446. (doi:10.1021/om701127p).
Besli, S., Coles, S.J., Davies, D.B., Erkovan, A.O., Hursthouse, M.B. and Kilic, A. (2008) Stable P-N bridged cyclophosphazenes with a spiro or ansa arrangement. Inorganic Chemistry, 47, (12), 5042-5044. (doi:10.1021/ic800641s).
Coe, Benjamin J., Fitzgerald, Emma C., Helliwell, Madeleine, Brunschwig, Bruce S., Fitch, Anthony G., Harris, James A., Coles, Simon J., Horton, Peter N. and Hursthouse, Michael B. (2008) Syntheses and properties of heterobimetallic ligand-bridged ruthenium(II)/rhenium(I) complexes and their monometallic congeners. Organometallics, 27, (12), 2730-2742. (doi:10.1021/om800105c).
Amoroso, A.J., Burrows, M.W., Coles, S.J., Haigh, R., Farley, R.D., Hursthouse, M.B., Jones, M., Malik, K.M.A. and Murphy, D.M. (2008) The synthesis and structure of terpyridine-N-oxide complexes of copper(II) perchlorate. Dalton Transactions, 2008, (4), 506-513. (doi:10.1039/b713444d).
Afonina, I., Coles, S.J., Hursthouse, M.B., Kanibolotsky, A. and Skabara, P.J. (2008) 10,11-Dihydrodiindeno[1,2-b : 2 ',1 '-d]thiophene. Acta Crystallographica Section E-Structure Reports Online, 64, (1), O167-U4022. (doi:10.1107/S1600536807063684).
Anjos, T., Roberts-Bleming, S.J., Charlton, A., Robertson, N., Mount, A.R., Coles, S.J., Hursthouse, M.B., Kalaji, M. and Murphy, P.J. (2008) Nickel dithiolenes containing pendant thiophene units: precursors to dithiolene-polythiophene hybrid materials. Journal of Materials Chemistry, 18, (4), 475-483. (doi:10.1039/b714372a).
Gabbutt, Christopher D., Heron, B. Mark, Kolla, Suresh B., Kilner, Colin, Coles, Simon J., Horton, Peter N. and Hursthouse, Michael B. (2008) Ring contraction during the 6π-electrocyclisation of naphthopyran valence tautomers. Organic & Biomolecular Chemistry, 6, (17), 3096-3104. (doi:10.1039/b807744d).
Bedford, R.B., Betham, M., Butts, C.P., Coles, S.J., Hursthouse, M.B., Scully, P.N., Tucker, J.H.R., Wilkie, J. and Willener, Y. (2008) Anion complexation via C–HX interactions using a palladacyclic receptor. Chemical Communications, 2008, (21), 2429-2431. (doi:10.1039/b801823e).
Coles, Simon J., Davies, David B., Hursthouse, Michael B., Huth, Susanne L., Kilic, Adem, Light, Mark E., Odlyha, Marianne, Rutherford, John S., Shaw, Robert A. and Uslu, Aylin (2007) Characterisation of temperature-dependent phase transitions in 2,2-trimethylenedioxy- 4,4,6,6-tetrachlorocyclotriphosphazene, N3P3Cl4[O(CH2)3O]. Chemistry Central Journal, 1 (doi:10.1186/1752-153X-1-20).
Coles, Simon J., Davies, D.B., Hacivelioglu, F., Hursthouse, Michael B., Ibisoglu, H., Kilic, A. and Shaw, R.A. (2007) Dimorphism in 4,4,6,6-tetrachloro-2,2-(2,2-dimethylpropane-1,3-dioxy)cyclotriphosphazene and 6,6-dichloro-2,2:4,4-bis(2,2-dimethylpropane-1,3-dioxy)cyclotriphosphazene. Acta Crystallographica Section C Crystal Structure Communications, 63, (3), o152-o156. (doi:10.1107/S0108270107003046).
Brown, Paul M., Käppel, Nina, Murphy, Patrick J., Coles, Simon J. and Hursthouse, Michael B. (2007) Tandem Michael/Michael reactions mediated by phosphines or aryl thiolates. Tetrahedron, 63, (5), 1100-1106. (doi:10.1016/j.tet.2006.11.064).
Afonina, Irina, Coles, Simon J., Hursthouse, Michael B., Kanibolotsky, Alexander and Skabara, Peter J. (2007) 10,11-Dihydrodiindeno[1,2-b:2',1'-d]-thiophene. Acta Crystallographica Section E, 64, (1), p.67. (Submitted).
Coe, B.J., Curati, N.R.M., Fitzgerald, E.C., Coles, S.J., Horton, P.N., Light, M.E. and Hursthouse, M.B. (2007) Syntheses and properties of bimetallic chromophore-quencher assemblies containing ruthenium(II) and rhenium(I) centers. Organometallics, 26, (9), 2318-2329. (doi:10.1021/om070042x).
Day, Joanna K., Bresner, Chrisopher, Fallis, Ian A., Ooi, Li-Ling, Watkin, David J., Coles, Simon J., Male, Louise, Hursthouse, Michael B. and Aldridge, Simon (2007) Synthesis of polymeric and macrocyclic Lewis acids: influence of backbone on degree of aggregation. Dalton Transactions, (32), 3486-3488. (doi:10.1039/b709042k).
Coles, S.J., Davies, D.B., Hursthouse, M.B., Kilic, A., Sahin, S., Shaw, R.A. and Uslu, A. (2007) Stereogenic properties of spiranes combined with one or two equivalent conventional centres of chirality. Journal of Organometallic Chemistry, 692, (13), 2811-2821. (doi:10.1016/j.jorganchem.2007.02.003).
Bedford, R.B., Betham, M., Charmant, J.P.H., Haddow, M.F., Orpen, A.G., Pilarski, L.T., Coles, S.J. and Hursthouse, M.B. (2007) Simple palladacyclic and platinacyclic catalysts for the 1,4-conjugate addition of arylboronic acids and arylsiloxanes to enones. Organometallics, 26, (25), 6346-6353. (doi:10.1021/om700724c).
Heathcote, Robert, Howell, James A.S., Jennings, Nicola, Cartlidge, David, Cobden, Lisa, Coles, Simon and Hursthouse, Michael (2007) Gold(I)-isocyanide and gold(I)-carbene complexes as substrates for the laser decoration of gold onto ceramic surfaces. Dalton Transactions, (13), 1309-1315. (doi:10.1039/b617347k).
Lglesias, M., Beetstra, D.J., Stasch, A., Horton, P.N., Hursthouse, M.B., Coles, S.J., Cavell, K.J., Dervisi, A. and Fallis, I.A. (2007) First examples of diazepanylidene carbenes and their late-transition-metal complexes. Organometallics, 26, (19), 4800-4809. (doi:10.1021/om7004904).
Mountford, A.J., Lancaster, S.J. and Coles, S.J. (2007) Tris(dimethylamido)bis(dimethylamine) titanium(IV) chlorido-bis(dimethylamine)[tris (pentafluoro-phenyl) boron-amido][tris(pentafluorophenyl)boron-nitrido]-titanate(IV) toluene solvate. Acta Crystallographica Section C-Crystal Structure Communications, 63, M401-M404. (doi:10.1107/S0108270107035238).
Smith, M.B., Dale, S.H., Coles, S.J., Gelbrich, T., Hursthouse, M.B., Light, M.E. and Horton, P.N. (2007) Hydrogen bonded supramolecular assemblies based on neutral squareplanar palladium(II) complexes. Crystengcomm, 9, (2), 165-175. (doi:10.1039/b616337h).
Pang, Hao, Skabara, Peter J., Gordeyev, Sergey, McDouall, Joseph J.W., Coles, Simon J. and Hursthouse, Michael B. (2007) Poly(3,4-ethylenediselena)thiophene - the selenium equivalent of PEDOT. Chemistry of Materials, 19, (2), 301-307. (doi:10.1021/cm062242p).
Mountford, A.J., Clegg, W., Coles, S.J., Harrington, R.W., Horton, P.N., Humphrey, S.M., Hursthouse, M.B., Wright, J.A. and Lancaster, S.J. (2007) The synthesis, structure and reactivity of B(C6F5)(3)-stabilised amide (M-NH2) complexes of the Group 4 metals. Chemistry-a European Journal, 13, (16), 4535-4547. (doi:10.1002/chem.200601751).
Coles, S.J., Davies, D.B., Hacivelioglu, F., Hursthouse, M.B., Ibisoglu, H., Kilic, A. and Shaw, R.A. (2007) Dimorphism in 4,4,6,6-tetrachloro-2,2-(2,2-dimethylpropane-1,3-dioxy)-cyclotriphosphaz ene and 6,6-dichloro-2,2 : 4,4-bis(2,2-dimethylpropane-1,3-dioxy)cyclotriphosphazene. Acta Crystallographica Section C-Crystal Structure Communications, 63, (3), O152-O156. (doi:10.1107/S0108270107003046).
Pang, H., Skabara, P.J., Crouch, D.J., Duffy, W., Heeney, M., McCulloch, I., Coles, S.J., Horton, P.N. and Hursthouse, M.B. (2007) Structural and electronic effects of 1,3,4-thiadiazole units incorporated into polythiophene chains. Macromolecules, 40, (18), 6585-6593. (doi:10.1021/ma071242n).
Beşli, Serap, Coles, Simon J., Davies, David B., Hursthouse, Michael B., Kılıç, Adem and Shaw, Robert A. (2007) A spiro to ansa rearrangement in cyclotriphosphazene derivatives. Dalton Transactions, (26), 2792-2801. (doi:10.1039/b703541a).
Shanley, S.J., Schofield, C.J., Coles, S.J., Watkin, D.J. and Fischer, D.S. (2007) 4-Nitrobenzyl 5-oxo-2-(2-oxopiperidin-1-yl)-tetrahydrofuran-2-carboxylate. Acta Crystallographica Section E-Structure Reports Online, 63, o1523-o1525. (doi:10.1107/S1600536807008720).
Bedford, Robin B., Betham, Michael, Butts, Craig P., Coles, Simon J., Cutajar, Marica, Gelbrich, Thomas, Hursthouse, Michael B., Scully, P. Noelle and Wimperis, Stephen (2007) Five-coordinate Pd(II) orthometallated triarylphosphite complexes. Dalton Transactions, (4), 459-466. (doi:10.1039/b613524b).
Coles, Simon J., Davies, David B., Eaton, Robert J., Hursthouse, Michael B., Kılıç, Adem, Shaw, Robert A. and Uslu, Aylin (2007) Stereogenic properties of spiranes combined with four equivalent conventional centres of chirality. Dalton Transactions, (20), 2040-2047. (doi:10.1039/b700464h).
Motherwell, W.B., Moise, J., Aliev, A.E., Nic, M., Coles, S.J., Horton, P.N., Hursthouse, M.B., Chessari, G., Hunter, C.A. and Vinter, J.G. (2007) Noncovalent functional-group-arene interactions. Angewandte Chemie-International Edition, 46, (41), 7823-7826. (doi:10.1002/anie.200701463).
Skabara, P.J., Kanibolotsky, A., Render, S., Berridge, R., Crouch, D.J., Bricklebank, N., Coles, S.J., Gelbrich, T. and Hursthouse, M. B. (2007) The role of functional nitro and cyano groups in the self-assembly of 1,3-dithiole-2-thione-halogen adducts. Heteroatom Chemistry, 18, (2), 176-184. (doi:10.1002/hc.20327).
Marson, C.M., Edaan, E., Morrell, J.M., Coles, S.J., Hursthouse, M.B. and Davies, D.T. (2007) A catalytic asymmetric protocol for the enantioselective synthesis of 3(2H)-furanones. Chemical Communications, (24), 2494-2496. (doi:10.1039/b701548h).
Coles, Simon J., Hursthouse, Michael B., Bartlett, S, Davies, D., Ibisoglu, H., Shaw, R., Kilic, A. and Un, I. (2006) Structural investigations of phosphorus-nitrogen compounds. 7. Relationships between physical properties, electron densities, reaction mechanisms and hydrogen-bonding motifs of N3P3Cl(6 - n)(NHBut)n derivatives. Acta Crystallographica Section B Structural Science, 62, (2), 321-329. (doi:10.1107/S0108768106000851).
Mountford, Andrew J., Lancaster, Simon J., Coles, Simon J., Horton, Peter N., Hughes, David L., Hursthouse, Michael B. and Light, Mark E. (2006) The synthesis, molecular structures, and supramolecular architecture of amine adducts of bis(pentafluorophenyl)zinc. Organometallics, 25, (16), 3837-3847. (doi:10.1021/om060319d).
Venkateswarlu, R., Kamakshi, C., Subhash, P.V., Moinuddin, S.G.A., Reddy, D. Rama Sekhara, Ward, R.S., Pelter, A., Gelbrich, T., Hursthouse, M.B., Coles, S.J. and Light, M.E. (2006) Transformations of lignans. Part 11: Oxidation of diphyllin with hypervalent iodine reagents and reductive reactions of a resulting 1-methoxy-1-aryl-4-oxonaphthalene lactone. Tetrahedron, 62, (18), 4463-4473. (doi:10.1016/j.tet.2006.02.050).
Smith, Martin B., Dale, Sophie H., Coles, Simon J., Gelbrich, Thomas, Hursthouse, Michael B. and Light, Mark E. (2006) Isomeric dinuclear gold(I) complexes with highly functionalised ditertiary phosphines: self-assembly of dimers, rings and 1-D polymeric chains. CrystEngComm, 8, (2), 140-149. (doi:10.1039/b516023e).
Ronson, Tanya K., Lazarides, Theodore, Adams, Harry, Pope, Simon J.A., Sykes, Daniel, Faulkner, Stephen, Coles, Simon J., Hursthouse, Michael B., Clegg, William, Harrington, Ross W. and Ward, Michael D. (2006) Luminescent Pt-II(bipyridyl)(diacetylide) chromophores with pendant binding sites as energy donors for sensitised near-infrared emission from lanthanides: structures and photophysics of Pt-II/Ln(III) assemblies. Chemistry - a European Journal, 12, (36), 9299-9313. (doi:10.1002/chem.200600698).
Fierro, C.M., Murphy, B.P., Smith, P.D., Coles, S.J. and Hursthouse, M.B. (2006) The formation and isolation of benzisothiazole rings from the reactions of oxime-thiophenolate ligands. Inorganica Chimica Acta, 359, (7), 2321-2327. (doi:10.1016/j.ica.2005.11.047).
Coles, Simon J., Davies, David B., Eaton, Robert J., Hursthouse, Michael B., Kiliç, Adem, Shaw, Robert A. and Uslu, Aylin (2006) The structural and stereogenic properties of pentaerythritoxy-bridged cyclotriphosphazene derivatives: spiro-spiro, spiro-ansa and ansa-ansa isomers. Dalton Transactions, (10), 1302-1312. (doi:10.1039/b512854d).
Pennington, D.A., Coles, S.J., Hursthouse, M.B., Bochmann, M. and Lancaster, S.J. (2006) Salicylaldiminato pyrrolylaldiminato group 4 metal alkene polymerization catalysts: Combining high activity with high comonomer incorporation. Macromolecular Rapid Communications, 27, (8), 599-604. (doi:10.1002/marc.200600006).
Bishop, M.M., Coles, S.J., Lindoy, L.F. and Parkin, A. (2006) A systematic study of ligand intermolecular interactions in crystals of copper(II) complexes of bidentate guanidino derivatives. Inorganica Chimica Acta, 359, (11), 3565-3580. (doi:10.1016/j.ica.2005.12.079).
Baber, R. Angharad, Bedford, Robin B., Betham, Michael, Blake, Michael E., Coles, Simon J., Haddow, Mairi F., Hursthouse, Michael B., Orpen, A. Guy, Pilarski, Lukasz T., Pringle, Paul G. and Wingad, Richard L. (2006) Chiral palladium bis(phosphite) PCP-pincer complexes via ligand C-H activation. Chemical Communications, (37), 3880-3882. (doi:10.1039/b609704a).
Bedford, R.B., Betham, M., Blake, M.E., Coles, S.J., Draper, S.M., Hursthouse, M.B. and Scully, P.N. (2006) Ruthenium PCP-bis(phosphinite) pincer complexes. Inorganica Chimica Acta, 359, (6), 1870-1878. (doi:10.1016/j.ica.2005.07.050).
Beckett, Michael A., Coles, Simon J., Light, Mark E., Fischer, Lars, Stiefvater-Thomas, Ben M. and Varma, K. Sukuma (2006) Synthesis and X-ray characterization of the organotriboroxinate salts [Me3NCH2CH2OH][Ph4B3O3] and [NEt3H][Ph3B3O3(OH)], and the X-ray structure of the triarylboroxine, (4-MeOC6H4)(3)B3O3. Polyhedron, 25, (4), 1011-1016. (doi:10.1016/j.poly.2005.11.032).
Coles, S. J., Davies, D. B., Eaton, R. J., Kilic, A., Shaw, R. A. and Ciftci, G. Y. (2006) Structural and stereogenic properties of spiro- and ansa-substituted 1,3-propanedioxy derivatives of a spermine-bridged cyclotriphosphazene. Polyhedron, 25, (4), 953-962. (doi:10.1016/j.poly.2005.10.023).
Durran, S.E., Smith, M.B., Dale, S.H., Coles, S.J., Hursthouse, M.B. and Light, M.E. (2006) New pyridyl modified phosphines: Synthesis and late transition-metal coordination studies. Inorganica Chimica Acta, 359, (9), 2980-2988. (doi:10.1016/j.ica.2005.12.068).
Bresner, Christopher, Day, Joanna K., Coombs, Natalie D., Fallis, Ian A., Aldridge, Simon, Coles, Simon J. and Hursthouse, Michael B. (2006) Fluoride anion binding by cyclic boronic esters: influence of backbone chelate on receptor integrity. Dalton Transactions, (30), 3660-3667. (doi:10.1039/b605031j).
Coles, Simon J., Frey, Jeremy G., Hursthouse, Michel B., Light, Mark E., Milsted, Andrew J., Carr, Leslie A., De Roure, David, Gutteridge, Christopher J., Mills, Hogo R., Meacham, Ken E., Surridge, Michael, Lyon, Elizabeth, Heery, Rachel, Duke, Monica and Day, Michael (2006) An e-science environment for service crystallographysfrom submission to dissemination. Journal of Chemical Information and Modeling, 46, (3), 1006-1016. (doi:10.1021/ci050362w).
Lory, P.M.J., Jones, R.C.F., Iley, J.N., Coles, S.J. and Hursthouse, M.B. (2006) Intramolecular 1,3-dipolar cycloadditions of dihydroimidazolium ylides: synthesis of pyrrolo[1,2,3-de] quinoxalines and imidazo[1,2-a]indoles. Organic & Biomolecular Chemistry, 4, (16), 3155-3165. (doi:10.1039/b605458g).
Besli, Serap, Coles, Simon J., Davies, David B., Eaton, Robert J., Kilic, Adem and Shaw, Robert A. (2006) Competitive formation of spiro and ansa derivatives in the reactions of tetrafluorobutane-1,4-diol with hexachlorocyclotriphosphazene: a comparison with butane-1,4-diol. Polyhedron, 25, (4), 963-974. (doi:10.1016/j.poly.2005.10.027).
Fey, Natalie, Howell, James A.S., Lovatt, Jonathan D., Yates, Paul C., Cunningham, Desmond, McArdle, Patrick, Gottlieb, Hugo E. and Coles, Simon J. (2006) A molecular mechanics approach to mapping the conformational space of diaryl and triarylphosphines. Dalton Transactions, (46), 5464-5475. (doi:10.1039/b610123b).
Skabara, Peter J., Berridge, Rory, Bricklebank, Neil, Lath, Helena, Coles, Simon J. and Horton, Peter N. (2006) Self-assembly of halogen adducts of ester and carboxylic acid functionalised 1,3-dithiole-2-thiones. Polyhedron, 25, (4), 989-995. (doi:10.1016/j.poly.2005.11.013).
Coe, B.J., Harris, J.A., Hall, J.J., Brunschwig, B.S., Hung, S.T., Libaers, W., Clays, K., Coles, S.J., Horton, P.N., Light, M.E., Hursthouse, M.B., Garin, J. and Orduna, J. (2006) Syntheses and quadratic nonlinear optical properties of salts containing benzothiazolium electron-acceptor groups. Chemistry of Materials, 18, (25), 5907-5918. (doi:10.1021/cm061594t).
Bedford, Robin B., Betham, Michael, Coles, Simon J., Horton, Peter N. and López-Sáez, María-José (2006) The influence of steric bulk on the geometry of triarylphosphite-based palladacycles and their tricyclohexylphosphine adducts. Polyhedron, 25, (4), 1003-1010. (doi:10.1016/j.poly.2005.11.014).
Adams, Harry, Batten, Stuart R., Davies, Graham M., Duriska, Martin B., Jeffery, John C., Jensen, Paul, Lu, Jinzhen, Motson, Graham R., Coles, Simon J., Hursthouse, Michael B. and Ward, Michael D. (2005) New bis-, tris- and tetrakis(pyrazolyl)borate ligands with 3-pyridyl and 4-pyridyl substituents: synthesis and coordination chemistry. Dalton Transactions, (11), 1910-1923. (doi: 10.1039/b502892b).
Allen, David W., Coles, Simon J. and Hursthouse, Michael B. (2005) Tavs reactions of o-halobenzaldimines with ethyl diphenylphosphinite. Synthesis and crystal structure of a bis(phosphine oxide). Heteroatom Chemistry, 16, (3), 242-245. (doi: 10.1002/hc.20117).
Athar, Fareeda, Husain, Kakul, Abid, Mohammad, Agarwal, Subhash M., Coles, Simon J., Hursthouse, Michael B., Maurya, Mannar R. and Azam, Amir (2005) Synthesis and anti-amoebic activity of gold(I), ruthenium(II), and copper(II) complexes of metronidazole. Chemistry & Biodiversity, 2, (10), 1320-1330. (doi: 10.1002/cbdv.200590104).
Coles, Simon J. and Hursthouse, Michael B. (2004) Focusing optics for molybdenum radiation: a bright laboratory source for small-molecule crystallography. Journal of Applied Crystallography, 37, (6), 988-992. (doi:10.1107/S0021889804025166).
Lee, Louise, Crouch, David J., Wright, Shaun P., Berridge, Rory, Skabara, Peter J., Bricklebank, Neil, Coles, Simon J., Light, Mark E. and Hursthouse, Michael B. (2004) Supramolecular polymers of 4,5-bis(bromomethyl)-1,3-dithiole-2-thione-dihalogen adducts. CrystEngComm, 6, 612-617. (doi: 10.1039/b416813p).
Beşli, Serap, Coles, Simon J., Davies, David B., Hursthouse, Michael B., Ibişoglu, Hanife, Kilic, Adem and Shaw, Robert A. (2004) Retention of configuration in the nucleophilic substitution reactions of some nine-membered ansa derivatives of cyclotriphosphazatriene. Chemistry: A European Journal, 10, (19), 4915-4920. (doi: 10.1002/chem.200400311).
Coles, Simon J., Gale, Philip A., Hursthouse, Michael B., Light, Mark E. and Warriner, Colin N. (2004) Crystallographic and solution anion binding studies of bis-amidofurans and thiophenes. Supramolecular Chemistry, 16, (7), 469-486. (doi: 10.1080/10610270410001713303).
Sheriff, Tippu S., Carr, Pamela, Coles, Simon J., Hursthouse, Michael B., Lesin, Jocelyne and Light, Mark E. (2004) Structural studies on manganese(III) and manganese(IV) complexes of tetrachlorocatechol and the catalytic reduction of dioxygen to hydrogen peroxide. Inorganica Chimica Acta, 357, (9), 2494-2502. (doi: 10.1016/j.ica.2003.09.032).
Besli, Serap, Coles, Simon J., Davies, David B., Eaton, Robert J., Hursthouse, Michael B., Kilic, Adem, Shaw, Robert A., Uslu, Aylin and Yesilot, Serkan (2004) Chirality in cyclotriphosphazenes with one stereogenic centre. Inorganic Chemistry Communications, 7, (7), 842-846. (doi:10.1016/j.inoche.2004.04.023).
Coles, Simon J., Davies, David B., Eaton, Robert J., Hursthouse, Michael B., Adem Kılıç, Adem, Shaw, Robert A., Şahin, Şule, Uslu, Aylin and Yeşilot, Serjkan (2004) Stereogenic properties of 1,3-disubstituted derivatives of cyclotriphosphazene: cis (meso) and trans (racemic) isomers. Inorganic Chemistry Communications, 7, (5), 657-661. (doi: 10.1016/j.inoche.2004.01.012).
Coles, Simon J., Davies, David B., Eaton, Robert J., Hursthouse, Michael B., Kiliç, Adem, Shaw, Robert A. and Uslu, Aylin (2004) Chiral configurations of spirane-bridged cyclotriphosphazenes. European Journal of Organic Chemistry, 2004, (9), 1881-1886. (doi: 10.1002/ejoc.200400040).
Allen, David W., Coles, Simon J., Light, Mark E. and Hursthouse, Michael B. (2004) Synthesis and X-ray crystal structures of organotri(2-furyl)phosphonium salts: effects of 2-furyl substituents at phosphorus on intramolecular nitrogen to phosphorus hypervalent coordinative interactions. Inorganica Chimica Acta, 357, (5), 1558-1564. (doi: 10.1016/j.ica.2003.12.001).
Khan, Tahir, Skabara, Peter J., Frère, Pierre, Allain, Magali, Coles, Simon J. and Hursthouse, Michael B. (2004) Exceptional electron donating ability of an extended tetrathiafulvalene derivative. Tetrahedron Letters, 45, (12), 2535-2539. (doi:10.1016/j.tetlet.2004.02.003).
Butler, I. R., Callabero, A. G., Kelly, G. A., Amey, J. R., Kraemer, T., Thomas, D. A., Light, M. E., Gelbrich, T. and Coles, S. J. (2004) Ferrocenyl-substituted fluorescent anthracenes and anthraquinones. Tetrahedron Letters, 45, (3), 467-472. (doi:10.1016/j.tetlet.2003.11.013).
Allen, D. W., Coles, S. J., Hursthouse, M. B. and Khan, S. M. (2004) Hypervalent interactions in anthraquinone-based Group 15' onium salts - fact or fiction? Inorganica Chimica Acta, 357, (1), 265-270. (doi:10.1016/S0020-1693(03)00481-X).
Thompson, Laurence K., Kelly, Timothy L., Dawe, Louise N., Grove, Hilde, Lemaire, Martin T., Howard, Judith A. K., Spencer, Elinor C., Matthews, Craig J., Onions, Stuart T., Coles, Simon J., Horton, Peter N., Hursthouse, Michael B. and Light, Mark E. (2004) Mixed valence Mn(II)/Mn(III) [3 x 3] grid complexes: structural, electrochemical, spectroscopic, and magnetic properties. Inorganic Chemistry, 43, (24), 7605-7616. (doi:10.1021/ic040083a S0020-1669(04)00083-7).
Coles, S.J., Davies, D.B., Hursthouse, M.B., Kilic, A., Mayer, T.A., Shaw, R.A. and Ciftci, G.Y. (2004) Structural investigations of phosphorus-nitrogen compounds. 6. Relationships between molecular parameters in per-X-substituted bridged spermine derivatives and basicity constants ΣαR of substituents. Acta Crystallographica Section B: Structural Crystallography and Crystal Chemistry, 60, (6), 739-747. (doi:10.1107/S0108768104025947).
Al-Fawaz, Amal, Aldridge, Simon, Coombs, Deborah L., Dickinson, Anthony A., Willock, David J., Ooi, Li-ling, Light, Mark E., Coles, Simon J. and Hursthouse, Michael B. (2004) Reactivity of the bis(pentafluorophenyl)boranes ClB(C6F5)(2) and HB(C6F5)(2) n towards late transition metal reagents. Dalton Transactions, (23), 4030-4037. (doi: 10.1039/b414940h).
Skabara, Peter J., Berridge, Rory, McInnes, Eric J.L., West, David P., Coles, Simon J., Hursthouse, Michael B. and Müllen, Klaus (2004) The electroactivity of tetrathiafulvalene vs. polythiophene: synthesis and characterisation of a fused thieno-TTF polymer. Journal of Materials Chemistry, 14, (13), 1964-1969. (doi: 10.1039/b400809j).
Berridge, Rory, Serebryakov, Igor M., Skabara, Peter J., Orti, Enrique, Viruela, Rafael, Pou-Amérigo, Rosendo, Coles, Simon J. and Hursthouse, Michael B. (2004) A new series of π-extended tetrathiafulvalene derivatives incorporating fused furanodithiino and thienodithiino units: a joint experimental and theoretical study. Journal of Materials Chemistry, 14, (18), 2822-2830. (doi: 10.1039/b404545a).
Westwood, Joanna, Coles, Simon J., Collinson, Simon R., Gasser, Gilles, Green, Stephen J., Hursthouse, Michael B., Light, Mark E. and Tucker, James H. R. (2004) Binding and electrochemical recognition of barbiturate and urea derivatives by a regioisomeric series of hydrogen-bonding ferrocene receptors. Organometallics, 23, (5), 946-951. (doi:10.1021/om034217o S0276-7333(03)04217-1).
Coe, Benjamin J., Harries, Josephine L., Harris, James A., Brunschwig, Bruce S., Coles, Simon J., Light, Mark E. and Hursthouse, Michael B. (2004) Syntheses, spectroscopic and molecular quadratic nonlinear optical properties of dipolar ruthenium(II) complexes of the ligand 1,2-phenylenebis(dimethylarsine). Dalton Transactions, (18), 2935-2942. (doi:10.1039/B409432H).
Tumcharern, Gamolwan, Tuntulani, Thawatchai, Coles, Simon J., Hursthouse, Micahel B. and Kilburn, Jeremy D. (2003) A novel ditopic receptor and reversal of anion binding selectivity in the presence and absence of bound cation. Organic Letters, 5, (26), 4971-4974. (doi:10.1021/ol035894h).
Beckett, Michael A., Brassington, David S., Coles, Simon J., Gelbrich, Thomas, Light, Mark E. and Hursthouse, Michael B. (2003) A crystallographic and spectroscopic investigation of the stereochemistry of [MBr(CO)3L2] (M=Mn, Re) complexes: crystal and molecular structures of [MBr(CO)3L2] {M=Mn, L=P(C6H4Cl-4)3, 1/2dppe, 1/2dppf; M=Re, L=P(C6H4OMe-4)3, 1/2dppf}. Journal of Organometallic Chemistry, 688, (1-2), 174-180. (doi:10.1016/j.jorganchem.2003.08.043).
Coombs, Deborah L., Aldridge, Simon, Coles, Simon J. and Hursthouse, Michael B. (2003) Influence of ligand steric bulk in the synthesis of transition-metal borylene complexes. Organometallics, 22, (21), 4213-4217. (doi: 10.1021/om030489f).
Helliwell, M., Teat, S. J., Coles, S. J. and Reeve, W. (2003) Temperature-resolved study of the structural behaviour of nickel octahexyl phthalocyanine up to the liquid crystal transition. Acta Crystallographica Section B: Structural Science, 59, 617-624. (doi:10.1107/S0108768103014708).
Coles, S. J., Hursthouse, M. B., Beckett, M. A. and Dutton, M. (2003) A supramolecular assembly: apuatris-(pentafluorophenyl)borane as its mixed dimethyl sulfone and water solvate, (H2O)B(C6F5)(3)center dot Me2SO2 center dot H2O. Acta Crystallographica Section E-Structure Reports Online, 59, O1354-O1356. (doi:10.1107/S1600536803014065).
Allen, David W., Berridge, Rory, Bricklebank, Neil, Forder, Susan D., Palacio, Fernando, Coles, Simon J., Hursthouse, Michael B. and Skabara, Peter J. (2003) Structural and magnetic properties of a novel ferrocenyl-diiodine charge transfer complex. Inorganic Chemistry, 42, (13), 3975-3977. (doi: 10.1021/ic034092f).
Nyerges, Miklós, Bendell, David, Arany, Andrea, Hibbs, David E., Coles, Simon J., Hursthouse, Michael B., Groundwater, Paul W. and Meth-Cohn, Otto (2003) Silver acetate catalysed asymmetric 1,3-dipolar cycloadditions of imines and chiral acrylamides. Synlett, (7), 947-950. (doi: 10.1055/s-2003-39325).
Butler, I. R., Coles, S. J., Hursthouse, M. B., Roberts, D. J. and Fujimoto, N. (2003) Ferrocene-based ligands in ruthenium alkylidene chemistry. Inorganic Chemistry Communications, 6, (6), 760-762. (doi:10.1016/S1387-7003(03)00077-7).
Beşli, Serap, Coles, Simon J., Davies, David B., Eaton, Robert J., Hursthouse, Michael B., Kiliç, Adem, Shaw, Robert A., Çiftçi, Gönül Yenilmez and Yeşilot, Serkan (2003) Anomalous NMR behavior of meso compounds with remote stereogenic centers on addition of chiral shift reagent or chiral solvating agent. Journal of the American Chemical Society, 125, (16), 4943-4950. (doi: 10.1021/ja028871r).
Coles, S. J. and Hursthouse, M. B. (2003) Ethyl (2S*)-2- (2R*,2' R*,5S*)-2'-5-dimethyl-5'-oxoperhydro- 2,2' bifuranyl-5-yl -2-hydroxyethanoate. Acta Crystallographica Section E: Structure Reports Online, 59, O501-O502. (doi:10.1107/S1600536803005762).
Bedford, Robin B., Cazin, Catherine S.J., Coles, Simon J., Gelbrich, Thomas, Horton, Peter N., Hursthouse, Michael B. and Light, Mark E. (2003) High-activity catalysts for Suzuki coupling and amination reactions with deactivated aryl chloride substrates: importance of the palladium source. Organometallics, 22, (5), 987-999. (doi: 10.1021/om020841+).
Coles, Simon J., Frey, Jeremy G., Gale, Philip A., Hursthouse, Michael B., Light, Mark E., Navakhun, Korakot and Thomas, Gemma L. (2003) Anion-directed assembly: the first fluoride-directed double helix. Chemical Communications, 5, 568-569. (doi:10.1039/b210847j).
Anderson, J.N., Brookes, N.J., Coe, B.J., Coles, S.J., Light, M.E. and Hursthouse, M.B. (2003) trans-bis [1,2-bis(diphenylphosphino)ethane-κP-2,P '] bis [4-(trimethylsilyl)buta-1,3-diynyl] ruthenium(II) and trans-bis [1,2-bis(diphenylphosphino)ethane-κP-2,P '] bis(buta-1,3-diynyl)ruthenium(II). Acta Crystallographica Section C-Crystal Structure Communications, 59, (6), M215-M217. (doi:10.1107/S0108270103007716).
Aldridge, Simon, Calder, Richard J., Coles, Simon J. and Hursthouse, Michael B. (2003) Synthesis and molecular structure of the organometallic zwitterion (η5-C5H3MeBCl3)Fe(CO)3: evidence for alternative sites of nucleophilicity within the [(η5-C5R5)Fe(CO)2 – anion. Journal of Chemical Crystallography, 33, (10), 805-808. (doi: 10.1023/A:1026167626120).
Spencer, Howard J., Berridge, Rory, Crouch, David J., Wright, Shaun P., Giles, Mark, McCulloch, Iain, Coles, Simon J., Hursthouse, Michael B. and Skabara, Peter J. (2003) Further evidence for spontaneous solid-state polymerisation reactions in 2,5-dibromothiophene derivatives. Journal of Materials Chemistry, 13, (9), 2075-2077. (doi: 10.1039/b307575n).
Patient, L., Berry, M. B., Coles, S. J., Hursthouse, M. B. and Kilburn, J. D. (2003) Lewis acid mediated cyclisations of silylated methylenecyclopropyl hydrazones. Chemical Communications, (20), 2552-2553. (doi: 10.1039/b306636c).
Bedford, Robin B., Cazin, Catherine S. J., Coles, Simon J., Gelbrich, Thomas, Horton, Peter N., Hursthouse, Michael B. and Light, Mark E. (2003) Correction to: High-activity catalysts for Suzuki coupling and amination reactions with deactivated aryl chloride substrates: Importance of the palladium source (vol 18, pg 2683, 1999). Organometallics, 22, (13), 2810-2810. (doi:10.1021/om030326r).
Coles, Simon J., Denuault, Guy, Gale, Philip A., Horton, Peter N., Hursthouse, Michael B., Light, Mark E. and Warriner, Colin N. (2003) Mono- and bis-ferrocene 2,5-diamidopyrrole clefts: solid-state assembly, anion binding and electrochemical properties. Polyhedron, 22, (5), 699-709. (doi:10.1016/S0277-5387(02)01401-8).
Coe, B.J., Harris, J.A., Asselberghs, I., Wostyn, K., Clays, K., Persoons, A., Brunschwig, B.S., Coles, S.J., Gelbrich, T., Light, M.E., Hursthouse, M.B. and Nakatani, K. (2003) Quadratic optical nonlinearities of N-methyl and N-aryl pyridinium salts. Advanced Functional Materials, 13, (5), 347-357. (doi:10.1002/adfm.200300026).
Cook, David A., Coles, Simon J., Hursthouse, Michael B. and Price, Daniel J. (2003) Synthesis and structures of potassium bisdithiocarbamate salts. Zeitschrift für anorganische und allgemeine Chemie, 629, (2), 192-194. (doi: 10.1002/zaac.200390030).
Khan, Tahir, McDouall, Joseph J.W., McInnes, Eric J.L., Skabara, Peter J., Frère, Pierre, Coles, Simon J. and Hursthouse, Michael B. (2003) A combined substituent and supramolecular approach for improving the electron donor properties of 1,3-dithiole-2-thione derivatives. Journal of Materials Chemistry, 13, (10), 2490-2498. (doi: 10.1039/b307025e).
Camiolo, Salvatore, Coles, Simon J., Gale, Philip A., Hursthouse, Michael B. and Tizzard, Graham J. (2003) Crown ether appended amidopyrrole clefts. Supramolecular Chemistry, 15, (3), 231-234. (doi: 10.1080/1024123021000036348).
Coles, S. J., Gale, P. A., Hursthouse, M. B. and Warriner, C. N. (2002) Tetramethyl biphenyl-3,5,3',5'-tetracarboxylate benzene sesquisolvate. Acta Crystallographica Section E-Structure Reports Online, 58, (8), o887-o888. (doi:10.1107/S1600536802010978).
Woods, Christopher J., Camiolo, Salvatore, Light, Mark E., Coles, Simon J., Hursthouse, Michael B., King, Michael A., Gale, Philip A. and Essex, Jonathan W. (2002) Fluoride-selective binding in a new deep cavity calix[4]pyrrole: experiment and theory. Journal of the American Chemical Society, 124, (29), 8644-8652. (doi:10.1021/ja025572t).
Besli, S., Coles, S. J., Davies, D. B., Hursthouse, M. B., Kilic, A., Mayer, T. A., Shaw, R. A. and Uslu, A. (2002) Structural investigations of phosphorus-nitrogen compounds. 4. Steric and electronic effects in dibenzylamino derivatives of hexachlorocyclotriphosphazatriene and 4,4,6,6-tetrachloro-2,2-diphenylcyclotriphosphazatriene. Acta Crystallographica Section B: Structural Science, 58, 545-552. (doi:10.1107/S0108768102003816).
Coles, S. J., Holmes, R., Hursthouse, M. B. and Price, D. J. (2002) Biphenyl-3,3',5,5'-tetracarboxylic acid. Acta Crystallographica Section E: Structure Reports Online, 58, (6), O626-O628. (doi:10.1107/S1600536802008206).
Coles, S. J. and Hursthouse, M. B. (2002) 2,6-Dimethyl-3-methylenebicyclo 3.2.1 octane-2,8-diol. Acta Crystallographica Section E: Structure Reports Online, 58, (6), O673-O674. (doi:10.1107/S1600536802008644).
Cheung, Kwai-Ming, Coles, Simon J., Hursthouse, Michael B., Johnson, Neil I. and Shoolingin-Jordan, Peter M. (2002) The determination of the absolute configurations of diastereomers of (S)- camphanoyl 3-hydroxy-5-oxohexanoic acid derivatives by X-ray crystallography. Angewandte Chemie International Edition, 41, (7), 1198-1202. (doi:10.1002/1521-3773(20020402)41:7<1198::AID-ANIE1198>3.0.CO;2-3).
Coles, S. J., Frampton, C. S. and Hursthouse, M. B. (2002) 5 α-cholestane. Acta Crystallographica Section E: Structure Reports Online, 58, (4), O445-O446. (doi:10.1107/S1600536802004786).
Coles, S. J. and Hursthouse, M. B. (2002) (2R,5R)-2,5-Bis(4-nitrophenyl)perhydrofuro- 2,3-b furan-3-yl triisoprop ylsilane. Acta Crystallographica Section E: Structure Reports Online, 58, (2), o204-o205. (doi:10.1107/S1600536802001149).
Coles, S. J., Hibbs, D. E., Hursthouse, M. B., Beckett, M. A., Owen, P. and Varma, K. S. (2002) Bis(triphenylstannyl)borate toluene solvate. Acta Crystallographica Section E: Structure Reports Online, 58, (2), m65-m67. (doi:10.1107/S1600536802001642).
Coles, S. J., Hall, C. W. and Hursthouse, M. B. (2002) 2,4-dihydroxy-1,3-bis(methoxycarbonylmethoxy)calix 4 arene and 1,3-bis(ethoxycarbonylmethoxy)-2,4-dihydroxycalix 4 arene chloroform solvate. Acta Crystallographica Section C-Crystal Structure Communications, 58, (1), O29-O31. (doi:10.1107/S0108270101019163).
Coles, S. J., Hursthouse, M. B., Kilic, A. and Ciftci, G. Y. (2002) 2-Aminomethyl-15-crown 5 hydrochloride dihydrate. Acta Crystallographica Section E-Structure Reports Online, 58, (1), O83-O85. (doi:10.1107/S1600536801021432).
Coles, S. J., Davies, D. B., Hursthouse, M. B., Ibisoglu, H., Kilic, A. and Shaw, R. A. (2002) Conformational polymorphism in a chiral spiro-cis-ansa-bridged cyclotriphosphazene derivative. Acta Crystallographica Section C: Crystal Structure Communications, C58, (1), O51-O54. (doi:10.1107/S010827010101770X).
Bharti, Neelam, Coles, Simon J., Hursthouse, Michael B., Mayer, Thomas A., Gonzalez Garza, M.T., Cruz-Vega, Delia E., Mata-Cardenas, Benito D., Naqvi, Fehmida, Maurya, Mannar R., Azam, Amir and Shailendra (2002) Synthesis, crystal structure, and enhancement of the efficacy of metronidazole against Entamoeba histolytica by complexation with palladium(II), platinum(II), or copper(II). Helvetica Chimica Acta, 85, (9), 2704-2712. (doi: 10.1002/1522-2675(200209)85:9<2704::AID-HLCA2704>3.0.CO;2-X).
Coles, Simon J., Davies, David B., Eaton, Robert J., Hursthouse, Michael B., Kiliç, Adem, Mayer, Thomas A., Shaw, Robert A. and Yenilmez, Gönül (2002) Chiral configurations of spermine-bridged cyclotriphosphazatrienes. Journal of the Chemical Society, Dalton Transactions, (3), 365-370. (doi: 10.1039/b104973a).
Pozo-Gonzalo, Cristina, Khan, Tahir, McDouall, Joseph J.W., Skabara, Peter J., Roberts, Donna M., Light, Mark E., Coles, Simon J., Hursthouse, Michael B., Neugebauer, Helmut, Cravino, Antonio and Sariciftci, N. Serdar (2002) Synthesis and electropolymerisation of 3',4'-bis(alkylsulfanyl)terthiophenes and the significance of the fused dithiin ring in 2,5-dithienyl-3,4-ethylenedithiothiophene (DT-EDTT). Journal of Materials Chemistry, 12, (3), 500-510. (doi: 10.1039/b109017h).
Aldridge, Simon, Calder, Richard J., Coombs, Deborah L., Jones, Cameron, Steed, Jonathan W., Coles, Simon and Hursthouse, Michael B. (2002) Intramolecular base-stabilised adducts of main group halides. New Journal of Chemistry, 26, (6), 677-686. (doi: 10.1039/b110692a).
McSkimming, Gordon, Tucker, James H. R., Bouas-Laurent, Henri, Desvergne, Jean-Pierre, Coles, Simon J., Hursthouse, Michael B. and Light, Mark E. (2002) Photoinduced formation of a cryptand from a coronand: an unexpected switch in cation binding affinity. Chemistry - A European Journal, 8, (15), 3331-3342. (doi:10.1002/1521-3765(20020802)8:15<3331::AID-CHEM3331>3.0.CO;2-C).
Aldridge, S., Bresner, C., Fallis, I.A., Coles, S.J. and Hursthouse, M.B. (2002) Multidentate Lewis acids: synthesis, structure and mode of action of a redox-based fluoride ion sensor. Chemical Communications, (7), 740-741. (doi: 10.1039/b200828a).
Lynch, Daniel E., McClenaghan, Ian, Light, Mark E. and Coles, Simon J. (2002) The solid-state packing of sulfur substituted 2-aminopyrimidines and the occurrence of N-H—S hydrogen-bonding associations. Crystal Engineering, 5, (1), 79-94. (doi:10.1016/S1463-0184(02)00007-2).
Pelter, Andrew, Ward, Robert S., Venkateswarlu, Reveru, Kamakshi, Chakicherla, Moinuddin, Syed G. A., Subhash, Pithani V., Hursthouse, Michael B., Coles, Simon J. and Light, Mark E. (2002) Corrigendum to: Dimerisations of cinnamates using acidic and acidic/oxidative conditions (vol 57, pg 7755, 2001). Tetrahedron, 58, (1), 205-205. (doi:10.1016/S0040-4020(01)01080-8).
Lynch, Daniel E., McClenaghan, Ian, Light, Mark E. and Coles, Simon J. (2002) The hydrogen-bonding networks of 2-amino-4-phenyl-1,3-thiazole derivatives. Crystal Engineering, 5, (2), 123-136. (doi:10.1016/S1463-0184(02)00011-4).
Bell, Norman A., Crouch, David J., High, Lawrence R.H., Simmonds, Derek J., Coles, Simon J. and Hursthouse, Michael B. (2002) Distorted electron acceptors: an unexpected reaction involving tetramethyl-TCNQ. Journal of the Chemical Society, Perkin Transactions 1, (9), 1171-1174. (doi: 10.1039/b201862b).
Aldridge, Simon, Calder, Richard J., Rossin, Andrea, Dickinson, Anthony A., Willock, David J., Jones, Cameron, Evans, David J., Steed, Jonathan W., Light, Mark E., Coles, Simon J. and Hursthouse, Michael B. (2002) Linking of metal centres through boryl ligands: synthesis, spectroscopic and structural characterisation of symmetrically bridged boryl complexes. Journal of the Chemical Society, Dalton Transactions, (9), 2020-2026. (doi: 10.1039/b200695m).
Pozo-Gonzalo, C., Berridge, R., Skabara, P. J., Cerrada, E., Laguna, M., Coles, S. J. and Hursthouse, M. B. (2002) A new family of conjugated metallopolymers from electropolymerised bis (terthiophene)dithiolene complexes. Chemical Communications, (20), 2408-2409. (doi: 10.1039/b206243g).
Carr, J.D., Coles, S.J., Hursthouse, M.B. and Tucker, J.H.R. (2001) The effect of d-block metal complexation on the spectroscopic and redox properties of ferrocene derivatives containing pyridine ligands. Journal of Organometallic Chemistry, 637-639, 304-310. (doi:10.1016/S0022-328X(01)00924-X).
Butler, I.R., Coles, S.J., Fontani, M., Hursthouse, M.B., Lewis, E., Malik Klma Meunier, M. and Zanello, P. (2001) Diferrocenyltriphosphines 2. Reversible phosphine deligation in the chemistry of diferrocenyltriphosphine Ru(II) dichloride complexes with nitriles and pyridines: towards a pH-switchable catalyst? Journal of Organometallic Chemistry, 637, 538-548. (doi:10.1016/S0022-328X(01)01135-4).
Coles, S. J. and Hursthouse, M. B. (2001) (2S)-1-(4-Bromophenyl)-2-hydroxy-2- (2S,5R)-5-(1-hydroxy-1-methylethyl)- tetrahydrofuran-2-yl ethanone. Acta Crystallographica Section E-Structure Reports Online, 57, (11), O1061-O1062. (doi:10.1107/S1600536801017020).
Coles, S. J., Granifo, J., Hursthouse, M. B. and Osborne, A. G. (2001) mer-Bis{2,6-bis 1-(4-tert-butylphenylimino)ethyl -pyridine}zinc(II) bis tris(hexafluoroacetylacetonato)zincate(II) diethyl ether hemisolvate. Acta Crystallographica Section E: Structure Reports Online, 57, (12), M535-M537. (doi:10.1107/S1600536801015458).
Coles, S. J., Guthmann, H., Hursthouse, M. B. and Murphy, P. J. (2001) 2-Ethyl 5-methyl 3-hydroxythiophene-2,5-dicarboxylate. Acta Crystallographica Section E-Structure Reports Online, 57, (10), o976-o977. (doi:10.1107/S1600536801015379).
Hunter, A. D., Aucott, S., Wheatly, M., Blockhuys, F., Zibarev, A., Coles, S. J., Woollins, J. D., Van Alsenoy, C., Hursthouse, M. B., Slawin, A. M., Hansen, N. K. and Lecomte, C. (2001) Structure and bonding studies of organic and organometallic SNSN rings. Abstracts of Papers of the American Chemical Society, 222, U622-U622.
Gale, P.A., Camiolo, S., Hursthouse, M.B., Light, M.E., Coles, S.J., Loeb, S.J., Bondy, C.R., Chapman, C.P., Ogden, M.I., White, A.H. and Skelton, B.W. (2001) New organic and inorganic hydrogen bond donating anion receptors. Abstracts of Papers of the American Chemical Society, 222, U517-U517.
Coles, S. J., Hursthouse, M. B., Joy, J. S. and Paver, M. A. (2001) 2,2-bis(chloromethyl)propylene bis(diphenylstibine). Acta Crystallographica Section E-Structure Reports Online, 57, (6), m261-M262. (doi:10.1107/S1600536801006523).
Coles, S. J. and Hursthouse, M. B. (2001) 4,8-Bis(3,4-methylenedioxy)phenyl-3,7-dioxabi-cyclo 3.3.0 octan-2-one. Acta Crystallographica Section E-Structure Reports Online, 57, (6), o544-o546. (doi:10.1107/S1600536801007437).
Black, G. P., Coles, S. J., Hizi, A., Howard-Jones, A. G., Hursthouse, M. B., McGown, A. T., Loya, S., Moore, C. G., Murphy, P. J., Smith, N. K. and Walshe, N. D. A. (2001) Synthesis and biological activity of analogues of ptilomycalin A. Tetrahedron Letters, 42, (19), 3377-3381. (doi:10.1016/S0040-4039(01)00400-2).
Berridge, R., Bricklebank, N., Allen, D. W., Skabara, P. J., Malik, K. M. A., Coles, S. J. and Hursthouse, M. B. (2001) Novel transition metal complexes based on covalently linked DMIT systems. Synthetic Metals, 120, (1-3), 1023-1024. (doi:10.1016/S0379-6779(00)01076-6).
Barucki, H., Coles, S. J., Costello, J. F. and Hursthouse, M. B. (2001) Synthesis and structure of organoantimony (V) cyclometallates: transannular interactions and the barrier to cyclisation. Journal of Organometallic Chemistry, 622, (1-2), 265-273. (doi:10.1016/S0022-328X(00)00923-2).
Harrowven, D. C., Wilden, J. D., Tyte, M. J., Hursthouse, M. B. and Coles, S. J. (2001) A new approach to the pseudopterosins using an arene alkylation with a gamma-methylene-gamma-butyrolactone. Tetrahedron Letters, 42, (6), 1193-1195. (doi:10.1016/S0040-4039(00)02207-3).
Lynch, D. E., McClenaghan, I. and Coles, S. J. (2001) 2-chloro-3- 4-(ethoxycarbonyl)-1-piperidyl -1,4-naphthoquinone. Acta Crystallographica Section E-Structure Reports Online, 57, (2), o125-o126. (doi:10.1107/S1600536801000708).
Coles, S. J., Hibbs, D. E. and Hursthouse, M. B. (2001) 5-tert-butylperoxy-5-(oxiran-2-yl)-1-(prop-2-ynyl)-pyrrolidin-2-one. Acta Crystallographica Section E-Structure Reports Online, 57, (1), O66-O67. (doi:10.1107/S1600536800020018).
Venkateswarlu, Revuru, Kamakshi, Chakicherla, Moinuddin, Syed G. A., Subhash, Pithani V., Ward, Robert S., Pelter, Andrew, Coles, Simon J., Hursthouse, Michael B. and Light, Mark E. (2001) Transformations of lignans. Part 4: Oxidative and reductive rearrangements of dibenzocyclooctadiene and spirodienone lignans. Tetrahedron, 57, (26), 5625-5632. (doi:10.1016/S0040-4020(01)00469-0).
Camiolo, S., Coles, S.J., Gale, P.A., Hursthouse, M.B. and Sessler, J.L. (2001) Tetrabutylammonium meso-octamethylcalix[4]pyrrole fluoride dichloromethane solvate. Acta Crystallographica Section E-Structure Reports Online, 57, (9), o816-o818. (doi:10.1107/S1600536801012880).
Venkateswarlu, Revuru, Kamakshi, Chakicherla, Moinuddin, Syed G. A., Subhash, Pithani V., Ward, Robert S., Pelter, Andrew, Coles, Simon J., Hursthouse, Michael B. and Light, Mark E. (2001) Erratum to :Transformations of lignans. Part 6: Oxidative and reductive rearrangements of dibenzocyclooctadiene and spirodienone lignans (vol 57, pg 5625, 2001). Tetrahedron, 57, (33), 7235-7235. (doi:10.1016/S0040-4020(01)00662-7).
Khan, T., Skabara, P. J., Coles, S. J. and Hursthouse, M. B. (2001) A novel route towards formylated 1,3-dithiole-2-thiones via an unprecedented allylic 1,4-diol rearrangement. Chemical Communications, (4), 369-370. (doi: 10.1039/b009550h).
Bobošíková, Mária, Clegg, William, Coles, Simon J., Dandárová, Miloslava, Hursthouse, Michael B., Kiss, Tibor, Krutošíková, Alžbeta, Liptaj, Tibor, Prónayová, Nad'a and Ramsden, Christopher A. (2001) The oxidative rearrangement of furan-2-carboximidamides: preparation and properties of 2-acylaminofurans. Journal of the Chemical Society, Perkin Transactions 1, (7), 680-689. (doi: 10.1039/b010010m).
Jones, Raymond C. F., Iley, James N., Lory, Pedro M. J., Coles, Simon C., Light, Mark E. and Hursthouse, Michael B. (2001) Pyrrolo [1,2,3-de] quinoxalines: unexpected products from 1,3-dipolar cycloaddition of dihydroimidazolium ylides. Tetrahedron Letters, 42, (23), 3951-3954. (doi:10.1016/S0040-4039(01)00617-7).
Camiolo, S., Coles, S.J., Gale, P.A., Hursthouse, M.B. and Paver, M.A. (2001) meso-Octacyclopropylcalix[4]pyrrole ethanol solvate. Acta Crystallographica Section E-Structure Reports Online, 57, (3), o258-o260. (doi:10.1107/S1600536801002719).
Tulloch, Arran A.D., Danopoulos, Andreas A., Tizzard, Graham J., Coles, Simon J., Hursthouse, Michael B., Hay-Motherwell, Robyn S. and Motherwell, William B. (2001) Chiral 2,6-lutidinyl-biscarbene complexes of palladium. Chemical Communications, 2001, (14), 1270-1271. (doi:10.1039/b103330c).
Apperley, David C., Bricklebank, Neil, Hursthouse, Michael B., Light, Mark E. and Coles, Simon J. (2001) Vibrational, P-31 NMR and crystallographic studies of diiodine adducts of some bidentate tertiary phosphine sulfides. Polyhedron, 20, (15-16), 1907-1913. (doi:10.1016/S0277-5387(01)00773-2).
Pelter, Andrew, Ward, Robert S., Venkateswarlu, Reveru, Kamakshi, Chakicherla, Moinuddin, Syed G. A., Subhash, Pithani V., Hursthouse, Michael B., Coles, Simon J. and Light, Mark E. (2001) Dimerisations of cinnamates using acidic and acidic/oxidative conditions. Tetrahedron, 57, (36), 7755-7763. (doi:10.1016/S0040-4020(01)00742-6).
Coles, Simon J., Gale, Philip A. and Hursthouse, Michael B. (2001) The first example of an anion–pyrrole complex. CrystEngComm, 3, (53), 1-3. (doi: 10.1039/b109813f).
Gale, Philip A., Camiolo, Salvatore, Tizzard, Graham J., Chapman, Christopher P., Light, Mark E., Coles, Simon J. and Hursthouse, Michael B. (2001) 2-Amidopyrroles and 2,5-diamidopyrroles as simple anion binding agents. Journal of Organic Chemistry, 66, (23), 7849-7853. (doi:10.1021/jo016020g).
Camiolo, Salvatore, Coles, Simon J., Gale, Philip A., Hursthouse, Michael B., Mayer, Thomas A. and Paver, Michael A. (2000) Hydrogen bonding networks and anion coordination in (η6-arene)Cr(CO)3 complexes: metal carbonyls as hydrogen bond acceptors. Chemical Communications, (4), 275-276. (doi:10.1039/a909861e).

Book Section

Borkum, Mark, Lagoze, Carl, Frey, Jeremy and Coles, Simon (2010) A semantic eScience platform for chemistry. In, 2010 IEEE Sixth International Conference on e-Science. IEEE e-Science Conference Piscataway, United States, Institute of Electrical and Electronics Engineers, 316-323. (doi:10.1109/eScience.2010.18).
Coles, S, Frey, Jeremy G., Peppe, Sam, Hursthouse, Mike, Light, Mark, Surridge, Mike, Meacham, Ken, Mills, Hugo, De Roure, Dave, Smith, Graham and Zaluska, Ed (2005) Grid-Enabling an Existing Instument-Based National Service. In, Stockinger, Heinz, Buyya, Rajkumar and Perrott, Ron (eds.) Proceedings e-Science and Grid Computing 2005. Workshop on Scientific Instrments and Sensors on the Grid, e-Science and Grid Computing USA, IEEE Computer Society, 570-577. (e-Science and Grid Computing, 1st 1).
Lyon, Liz, Heery, Rachel, Duke, Monica, Coles, Simon J., Frey, Jeremy G., Hursthouse, Michael B., Carr, Leslie A. and Gutteridge, Christopher J. (2004) eBank UK: linking research data, scholarly communication and learning. In, eScience All Hands Meeting. All Hands Meeting 2004 Swindon, UK, Engineering and Physical Sciences Research Council.
Coles, S.J., Frey, J.G., Hursthouse, M.B., Light, M.E., Surridge, M., Meacham, K.E., Marvin, D.J., De Roure, D.C. and Mills, H. R. (2002) Grid/Web enhancements to the National Crystallographic Service: experiences with an interactive e-Science demonstrator. In, Hopgood, F.R.A., Matthews, B. and Wilson, M.D. (eds.) Euroweb 2002 - the Web and the GRID: from e-Science to e-Business , Oxford, UK, 17-18 December 2002. Swindon, UK, British Computer Society. (Electronic Workshops in Computing).

Conference or Workshop Item

Willoughby, Cerys, Frey, Jeremy G., Coles, Simon J. and Coles , Susanne L. (2014) Generating metadata for an experiment: using a tablet ELN. At 247th ACS National Meeting & Exposition, Dallas, US, 16 - 20 Mar 2014.
Willoughby, Cerys, Frey, Jeremy G., Coles, Simon J. and Bird, Colin (2014) Creating context for the experiment record: user-defined metadata. At 247th ACS National Meeting & Exposition, Dallas, US, 16 - 20 Mar 2014.
Bird, Colin, Coles, Simon J., Day, Aileen, Frey, Jeremy G. and Whitby, Richard J. (2014) Extracting data, information, and knowledge from an ELN. In, 247th ACS National Meeting & Exposition , Dallas, US, 16 - 20 Mar 2014.
Frey, Jeremy G., Coles, Simon J., Bird, Colin L., Milsted, Andrew J. and Robinson, John (2014) Sample management with the LabTrove ELN. In, Conference
Fyson, Richard, Coles, Simon J. and Carr, Leslie (2013) AltOA: a framework for dissemination through disintermediation. At ACM Web Science 2013, Paris, FR, 02 - 04 May 2013. 10pp.
Willoughby, Cerys, Frey, Jeremy G., Tonkin, Emma, Coles, Simon J. and Bird, Colin Leonard (2013) User perspectives of metadata use in electronic laboratory notebooks. At Research Data Access & Preservation Summit (RDAP1), Baltimore, US, 04 - 05 Apr 2013.
Frey, Jeremy G., Milsted, Andrew J., Coles, Simon J., Bird, Colin Leonard, Neylon, Cameron and Todd, Matthew (2013) Towards a global open scientific notebook infrastructure. At Research Data Access & Preservation Summit (RDAP13), Baltimore, US, 04 - 05 Apr 2013.
Coles, Simon, Milsted, Andrew and White, Wendy (2013) Implementing DOIs for Data: DataPool supporting institutional service development. In, Jisc Managing Research Data Programme Workshop, Achievements, Challenges and Recommendations, Birmingham, GB,
Fyson, Richard, Carr, Leslie and Coles, Simon J. (2012) Dissemination through disintermediation. At Digital Futures 2012 The Third Annual Digital Economy All Hands Conference, Aberdeen, GB, 23 - 25 Oct 2012.
Takeda, Kenji, Brown, Mark, Coles, Simon, Carr, Les, Earl, Graeme, Frey, Jeremy, Hancock, Peter, White, Wendy, Nichols, Fiona, Whitton, Michael, Gibbs, Harry, Fowler, Christine, Wake, Pam and Patterson, Steve (2010) Data management for all: the Institutional Data Management Blueprint Project. In, 6th International Digital Curation Conference, Chicago, US, 12pp.
Coles, S. and Wilson, S. (2010) Second Life: the next virtual laboratory? In, International Conference on Education and New Learning Technologies - EduLearn10, Barcelona, ES, 05 - 07 Jul 2010. 7pp.
Stephen, Wilson, Frey, Jeremy G. and Coles, Simon J. (2009) Second Life: The next virtual laboratory? At UK e-Science All Hands Meeting (AHM 2009), Oxford, GB, 07 - 09 Dec 2009.
Borkum, Mark, Coles, Simon J. and Frey, Jeremy G. (2009) Integration of oreChem with the eCrystals repository for crystal structures. In, 9th UK e-Science All Hands Meeting, Oxford, GB, 07 - 09 Dec 2009. 3pp.
Coles, Simon J. (2009) Supporting capture, management, preservation & dissemination of research data in the chemical sciences. In, JISC Repositories and Preservation Programme Meeting, Aston, UK, 06 - 07 May 2009.
Patel, M., Coles, S., Giaretta, D., Rankin, S. and McIlwrath, B. (2009) The role of OAIS representation information in the digital curation of crystallography data. In, Fifth IEEE International Conference on eScience, Oxford, GB, 09 - 11 Dec 2009. 8pp, 132-139. (doi:10.1109/e-Science.2009.27).
Matthews, Brian, Dun, Alastair, Jones, Catherine, Neylon, Cameron, Borkum, Mark, Coles, Simon and Hunter, Philip (2009) A protocol for exchanging scientific citations. In, 5th IEEE International Conference on e-Science (e-science 2009), Oxford, GB, 09 - 11 Dec 2009. , 171. (doi:10.1109/e-Science.2009.32).
Coles, Simon (2008) New Web-based approaches to communicating and teaching in chemistry & crystallography. In, IUCr XXI Congress, Osaka, Japan, 23 - 31 Aug 2008. Southampton, UK, 35pp.
McMahon, Brian, Coles, Simon, Buckle, Ashley, Clegg, William, Einspahr, Howard, Allen, Frank, Westbrook, John, Day, Nick and Grazulis, Saulius (2008) New routes to crystallographic data publication. In, New Routes to Crystallographic Data Publication, Osaka, Japan, 23 Aug 2008. Southampton, UK,
Coles, Simon J. (2008) Designing data repositories to support preservation and publication for the chemistry community. In, Spring Meeting, 2008: Open Access Publishing in the Chemical Sciences, London, UK, 22 May 2008. Southampton UK,
Coles, Simon and Lyon, Liz (2008) The eCrystals Federation. In, Third International Conference on Open Repositories, 2008, Southampton, UK, 01 - 04 Apr 2008. Southampton, UK, OR083pp. (Submitted).
Coles, Simon, Carr, Leslie and Frey, Jeremy (2008) Experiences with repositories and blogs in laboratories. In, Open Repositories 2008, Southampton, UK, 01 - 04 Apr 2008. Southampton, UK, 5pp. (Submitted).
Coles, Simon J., Hursthouse, Michael B., Stephenson, Richard A., Cliff, Pete, Lyon, Elizabeth J., Patel, Manjula, Downing, Jim and Murray-Rust, Peter (2008) ‘The eCrystals Federation’ management and publication of small molecule structure data for the whole crystallographic community. At British Crystallography Association Spring Meeting 2008, York, UK, 08 - 10 Mar 2008. Southampton, UK,
Coles, Simon J. and Lyon, Elizabeth J. (2008) eCrystals Federation: open repositories for global open science. In, DRIVER II Summit meeting, Gottingen, Germany, 16 - 17 Jan 2008. Southampton, UK, (Submitted).
Coles, Simon J. (2007) Chemistry research data in the modern age: a clear need for curation expertise. In, 3rd International Digital Curation Conference: "Curating our Digital Scientific Heritage: a Global Collaborative Challenge", Washington DC, USA, 11 - 13 Dec 2007. Southampton, UK, University of Southamton, 1-29. (Submitted).
Lyon, Liz, Coles, Simon J. and Patel, Manjula (2007) eCrystals Federation: open repositories for open science. In, Fall 2007 Coalition for Networked Information Task Force Meeting, Washington DC, USA, 10 - 11 Dec 2007. (Submitted).
Coles, Simon J. (2007) A repository based framework for capture, management, curation and dissemination of research data. In, The 2007 Microsoft eScience Workshop at RENCI, Chapel Hill, USA, 21 - 23 Oct 2007. Southampton, UK, University of Southampton, UK. (Submitted).
Coles, Simon J., Horton, Peter N., Hursthouse, Michael B., Male, Louise, Stephenson, Richard A., Clegg, William, Harrington, Ross W. and Russo, Luca (2007) The EPSRC National Crystallography Service – a valuable extension of your home laboratory. At BCA Spring Meeting 2007, Canterbury, UK, 17 - 19 Apr 2007. Southampton, UK,
Coles, Simon J. (2007) Capturing and sharing research data. In, Opening the Research Data Lifecycle Workshop, Birmingham, UK, 13 Mar 2007. 21pp.
Coles, S.J., Horton, P.N., Hursthouse, M.B., Clegg, W. and Harrington, R.W. (2007) The EPSRC National Crystallography Service: a valuable extension of your home laboratory. At BCA Annual Spring Meeting, Lancaster, UK, 04 - 06 Apr 2006.
Coles, Simon J. (2007) Capturing and sharing chemistry research data. In, ALPSP International Scholarly Communications Conference, London, UK, 13 Apr 2007. Southampton, UK, (Submitted).
Coles, Simon J. (2006) Data management in the chemistry domain. In, Getting the Most Out of Data, Making the Most Out of Research, London, UK, 05 Dec 2006. Southampton, UK, University of Southampton.
Coles, Simon J. (2006) Developing institutional data repositories. In, JISC Data Cluster Consultation Workshop, Rutherford Appleton Laboratory, UK, 10 Oct 2006. Southampton, UK, University of Southampton.
Coles, Simon, Frey, Jeremy and Milsted, Andrew (2006) Curation of chemistry from laboratory to publication: “The curation of laboratory experimental data as part of the overall data lifecycle”. In, UK e-Science All Hands Meeting 2006, Nottingham, UK, 18 - 21 Sep 2006. Edinburgh, UK, National e-Science Centre8pp, 185-192.
Coles, Simon J. (2006) Digital repositories as a mechanism for the capture, management and dissemination of chemical data. In, Workshop on e-Research, Digital Repositories and Portals, Lancaster, UK, 06 - 07 Sep 2006. Southampton, UK, University of Southampton25pp.
Coles, Simon J., Hursthouse, Michael B., Frey, Jeremy G., Milsted, Andrew J., Carr, Leslie A., Koch, Traugott, Lyon, Elizabeth and Duke, Monica (2006) eCrystals: A Route for Open Access to Small Molecule Crystal Structure Data. In, ECM 23, Leuven, Belgium, 06 - 10 Aug 2006. (Submitted).
Coles, Simon J. (2006) Digital repositories as a mechanism for the capture, management and dissemination of chemical data. In, 15th International World Wide Web Conference (WWW 2006), Edinburgh, UK, 22 May 2006. Southampton, UK, University of Southampton24pp.
Coles, Simon J., Frey, Jeremy G., Hursthouse, Michael B., Milsted, Andrew J., Carr, Leslie A., Gutteridge, Christopher J., Lyon, Liz, Heery, Rachel, Duke, Monica, Koch, Traugott and Day, Michael (2006) Enabling the reusability of scientific data: Experiences with designing an open access infrastructure for sharing datasets. In, Designing for Usability in e-Science, Edinburgh, UK, 26 - 27 Jan 2006. Southampton, UK, 5pp.
Coles, Simon J., Frey, Jeremy G., Hursthouse, Michael B., De Roure, David, Mills, Hugo R. and Meacham, Ken E. (2006) Experiences in deploying a useable Grid-enabled service for the National Crystallography Service. In, Designing for Usability in e-Science, Edinburgh, UK, 26 - 27 Jan 2006. Southampton, UK, 5pp.
Coles, Simon J. and Lyon, Elizabeth J. (2005) eBank UK : linking research data, learning and scholarly communications. In, JISC Joint Programmes Meeting 2005, Cambridge, UK, 07 Jul 2005. 33pp.
Heery, Rachel, Duke, Monica, Day, Michael, Lyon, Liz, Hursthouse, Michael B., Frey, Jeremy G., Coles, Simon J., Gutteridge, Christopher J. and Carr, Leslie A. (2004) Integrating research data into the publication workflow: the eBank UK experience. In, PV-2004: Ensuring the Long-Term Preservation and Adding Value to the Scientific and Technical Data, ESA/ESRIN, Frascati, Italy, 05 - 07 Oct 2004. Frascati, Italy, European Space Agency8pp.
Coles, Simon J, Light, Mark E, Huth, Susanne L and Hursthouse, Michael B (2004) Variable temperature experiments made easy with automated software: poster. At European Crystallography Meeting ECM22, Budapest, Hungary, 26 - 31 Aug 2004. Southampton, UK, University of Southampton1pp.
Coles, Simon J, Hursthouse, Michael B, Frey, Jeremy G, Carr, Leslie A and Gutteridge, Christopher J (2004) eCrystallographyDataReports: an open archive route for the reporting and dissemination of crystal structures. At International Symposium on Supramolecular Chemistry XIII, South Bend, Indiana, USA, 25 - 31 Sep 2004. Southampton, UK, University of Southampton School of Chemistry1pp.
Coles, Simon, Lyon, Liz, Carr, Les, Heery, Rachel, Hursthouse, Mike, Gutteridge, Christopher, Duke, Monica, Frey, Jeremy and De Roure, Dave (2004) eBank UK linking research data, scholarly communication and learning. In, Semantic Grid Workshop: Global Grid Forum 11, Honolulu, USA, 04 - 07 Jul 2004. Honolulu, USA, Global Grid Forum8pp.
Coles, Simon J, Frey, Jeremy G, Hursthouse, Michael B, Carr, Leslie A and Gutteridge, Christopher J (2004) Crystal Structure EPrints: Publication @ Source Through the Open Archive Initiative. At British Crystallography Association Spring Meeting 2004, Manchester, UK, 06 - 08 Apr 2004. Southampton, UK, Southampton University1pp.
Coles, Simon J., Hursthouse, Michael B., Coetzee, A., Frampton, Christopher S., Storm, A. and Michaelsen, C. (2004) Focussing optics for molybdenum radiation: an intense home laboratory source for small molecule crystallography. At British Crystallography Association Anual Spring Meeting, Manchester, UK, 06 - 08 Apr 2004. Southampton, UK, (Submitted).
Coles, Simon, Frey, Jeremy, Hursthouse, Michael, Carr, Leslie and Gutteridge, Christopher (2004) Crystallographic ePrints. In, EPSRC eScience testbed projects meeting, Edinburgh, UK, 25 - 26 Mar 2004. Southampton, UK, Southampton University1pp.
Meacham, Ken, Surridge, Mike, Taylor, Steve, Coles, Simon, Light, Mark, Bingham, Ann, Hursthouse, Mike, Peppe, Sam, Frey, Jeremy, Smith, Graham and Mills, Hugo (2004) National Crystallography Service (NCS) Grid Service. In, EPSRC eScience Testbed projects meeting, NeSC, Edinburgh, UK, 25 - 26 Mar 2004. Southampton, UK, Southampton University4pp.
Carr, Leslie, Coles, Simon and Lyon, Liz (2004) Archiving research data and research publications. At Research Councils UK Workshop on Publication of Research Results, London, UK, 18 Oct 2004.
Coles, Simon J, Frey, Jeremy G, Hursthouse, Michael B, Light, Mark E, DeRoure, David C, Mills, Hugo R, Smith, Graham, Marvin, Darren J, Meacham, Ken E, Surridge, Mike and Taylor, Steve J (2003) The EPSRC National Crystallography Service in the 21st century: A new dimension! At British Crystallography Association Spring Meeting 2003, York, UK, 15 - 17 Apr 2003. Southampton, UK, Southampton University1pp.

Monograph

Read, David, Coles, Simon J., Frey, Jeremy G. and Littlefield, Benjamin T.R. (2012) Investigating the use of Virtual Learning Environments by teachers in schools and colleges. , David Read
Lyon, Liz, Coles, Simon, Duke, Monica and Koch, Traugott United Kingdom Office for Library and Information Networking (2008) Scaling up: towards a federation of crystallography data repositories. , University of Southampton, 51pp.
Lawrence, Bryan, Pepler, Sam, Jones, Catherine, Matthews, Brian, McGarva, Guy and Coles, Simon , Hey, Jessie (ed.) (2007) Linking data and publications in the environmental sciences: CLADDIER project workshop, Chilworth, Southampton, UK 15th May 2007. Southampton, UK, CLADDIER project
Coles, S. J., Frey, J., DeRoure, D. and Hursthouse, M. (2004) The CrystalGrid Collaboratory Foundation Workshop, Southampton, 13-17 September, 2004: a selection of presentations. Southampton, University of Southampton, School of Chemistry
 

Research

Research Interests

The work we do is highly collaborative and multidisciplinary and we have wide-ranging interests that go way beyond conventional crystallographic research, however our work can broadly be split into three overlapping themes:

1) National Crystallography Service (www.ncs.ac.uk)

This national centre provides data collection and crystal structure analysis for the UK chemistry community. This involves a dedicated expert team employing cutting edge techniques and the use of very high-powered laboratory diffractometers or the UK synchrotron, Diamond.

2) Structural Chemistry

We have an interest in determining the mechanisms of solid-state reactions and transformations and use a variety of diffraction and physical characterisation methods for this. Other work focuses on discovering and investigating structure-property relationships, the determination of charge densities and their properties and 'value-added' quantum mechanical calculations to compute properties from crystal structures. We also collaborate with other disciplines in a number of areas such as macromolecular crystallography (Biology), crystal growth (biology) and CT imaging (Engineering).

3) eResearch

Our work in this area is based around data management and the structuring of chemical data and information at the point of its creation. Data in this form are then used in informatics, authoring, discussion and publication-based activities. We are also involved in policy formation, infrastructure design and implementation. This work also impacts on eLearning and we are involved projects concerning the digital education environment. This work is funded through a variety of sources (mainly JISC and Microsoft) and has led us to work with computer scientists, information specialists, librarians, engineers and archeologists.

Structural Chemistry Research

• Structures under change – the ‘holistic’ characterisation of thermally and chemically initiated phase transitions by diffraction, spectroscopic and calorimetric techniques.
• Structural polymorphism, systematics and similarity – the structural and physical property characterisation of large families of related compounds (typically ranging from 10-100) in order to gain insight into the phenomenon of structural similarity.
• Solid-state energy calculations – much of our experimental structural work is complemented and enhanced by a whole range of energy calculations on families, polymorphs and intermediates in crystal structures.
• Charge density determination – systematic studies of homologous series of compounds to probe the electronic effect on inter- and intra- molecular bond formation and strength.
• Crystallisation - systematic, high-throughput screening of crystallisation space and in-situ monitoring of crystal growth processes.
• Macromolecular crystallography – the overlap between small and macromolecular crystallography: how both techniques can complement each other experimentally and in structure refinement, particularly with relevance to ‘small macromolecules’.
• In-situ process monitoring – the application of diffraction, spectroscopic, imaging and laser techniques to monitoring processes in real time or without disturbance in-situ.

eResearch

• Chemical Informatics – a knowledge-driven approach to the statistical analysis of the structure and properties of compound libraries.
• Data management and publication - the application of semantic web approaches to enhancing the process of experimental characterisation, management of the arising data and also to making that data available in a richly self-describing form so that it may be automatically understood and processed.
• Electronic Laboratory Notebooks – developing novel systems for recording, collaborating and disseminating the results and conditions of the entire experimental process.
• eLearning – using novel technologies to enhance and enable teaching and learning at any level from school children through undergraduates to researchers.
• Outreach - development of novel approaches to introduce and explain chemical and structural science to the general public.

Research keywords

X-Ray diffraction, single crystal structure determination, structural chemistry, macromolecular crystallography, structure-property relationships, phase transitions, charge density, crystal growth, solid-state energy calculations, CT imaging, remote instrument monitoring, eScience, data management, informatics, eLearning.

Primary research group:  Characterisation and Analytics

Affiliate research group:  Functional Inorganic, Materials and Supramolecular Chemistry

Research project

Facilities

Contact

Dr Simon J Coles
Chemistry
University of Southampton
Highfield
Southampton
SO17 1BJ

Room Number: 30/3043

Telephone: (023) 8059 6721
Facsimile: (023) 8059 6723
Email: S.J.Coles@soton.ac.uk