2002

Optical detection of spin polarization in single-molecule magnets [Mn12O12(O2CR)16(H2O)4].

E. J. L. McInnes, E. Pidcock, V. S. Oganesyan, M. R. Cheeseman, A. K. Powell, A. J. Thomson, J. Am. Chem. Soc., 2002, 124 9219-9228, DOI: 10.1021/ja020456b

On the irrelevance of electrostatics for the crystal structures and polymorphism of long even n-alkanes.

J. van de Streek, P. Verwer, P. Bennema, E. Vlieg, J. Comput. Chem., 2002, 23 365-370, DOI: 10.1002/jcc.10028

Explanation for the needle morphology of crystals applied to β'-triacylglycerol

S. X. M. Boerrigter, F. F. A. Hollander, C. J. van de Streek, P. Bennema, H. Meekes, Cryst. Growth Des., 2002, 2 51-54, DOI: 10.1021/cg015556s

On the influence of thermal motion on the crystal structures and polymorphism of evenn-alkanes.

C. J. van de Streek, P. Verwer, P. Bennema, E. Vlieg, Acta Crystallogr. ,Sect. B:Struct. Sci., 2002, B58 677-683, DOI: 10.1107/S0108768102004147

The formation of paracetamol (acetaminophen) adducts with hydrogen-bond acceptors.

I.D.H.Oswald, D.R.Allan, P.A.McGregor, W.D.S.Motherwell, S.Parsons, C.R.Pulham, Acta Crystallogr. ,Sect. B:Struct. Sci., 2002, 58 1057-1066, DOI: 10.1107/S0108768102015987

The use of restraints in Rietveld refinement of molecular compounds; a case study using the crystal structure determination of tryptamine free base.

H.Nowell, J.P.Attfield, J.C.Cole, Acta Crystallogr. ,Sect. B:Struct. Sci., 2002, 58 835-840, DOI: 10.1107/S0108768102011370

A paracetamol-morpholine adduct.

I.D.H.Oswald, W.D.S.Motherwell, S.Parsons, C.R.Pulham, Acta Crystallogr. ,Sect. E:Struct. Rep. Online, 2002, 58 1290-1292, DOI: 10.1107/S1600536802018111

4,4-Diphenyl-2,5-cyclohexanedione: four polymorphs and nineteen crystallographically independent molecular conformations.

V.S.S.Kumar, A.Addlagatta, A.Nangia, W.T.Robinson, C.K.Broder, R.Mondal, I.R.Evans, J.A.K.Howard, F.H.Allen, Angew. Chem. ,Int. Ed., 2002, 41 3848-3851, DOI: 3.0.CO;2-L target="_blank">10.1002/1521-3773(20021018)41:20<3848::AID-ANIE3848>3.0.CO;2-L

A new test set for validating predictions of protein-ligand interactions.

J. W. M. Nissink, C. W. Murray, M. J. Hartshorn, M. L. Verdonk, J. C. Cole, R. Taylor, Proteins:Struct. ,Funct. ,Bioinf., 2002, 49 457-471, DOI: 10.1002/prot.10232

Water clusters in organic molecular crystals.

L. Infantes, W. D. S. Motherwell, CrystEngComm, 2002, 4 454-461, DOI: 10.1039/b204934a

Crystal structure prediction of small organic molecules: a second blind test.

W. D. S. Motherwell, H. L. Ammon, J. D. Dunitz, A. Dzyabchencko, P. Erk, A. Gavezzotti, D. W. M. Hofmann, F. J. J. Leusen, J. P. M. Lommerse, W. T. M. Mooij, S. L. Price, H. Scheraga, B. Schweizer, M. U. Schmidt, B. B. P. van Eijck, P. Verwer D. E. Williams, Acta Crystallogr. ,Sect. B:Struct. Sci., 2002, B58 647-661, DOI: 10.1107/S0108768102005669

Influence of dicarboxylic acid structure on tape networks in co-crystals of 2-pyridone.

M.R.Edwards, W.Jones, W.D.S.Motherwell, Crystal Engineering, 2002, 5 25-36, DOI: 10.1016/S1463-0184(02)00008-4

CSDSymmetry: The definitive database of point-group and space-group symmetry relationships in small-molecule crystal structures.

J. W. Yao, J. C. Cole, E. Pidcock, F. H. Allen, J. A. K. Howard, W. D. S. Motherwell, Acta Crystallogr. ,Sect. B:Struct. Sci., 2002, B58 640-646, DOI: 10.1107/S0108768102006675

Applications of the Cambridge Structural Database in organic chemistry and crystal chemistry.

F. H. Allen, W. D. S. Motherwell, Acta Crystallogr. ,Sect. B:Struct. Sci., 2002, B58 407-421, DOI: 10.1107/S0108768102004895

Life-science applications of the Cambridge Structural Database.

R. Taylor, Acta Crystallogr. ,Sect. D:Biol. Crystallogr., 2002, D58 879-888, DOI: 10.1107/S090744490200358X

New software for searching the Cambridge Structural Database and visualising crystal structures.

I. J. Bruno, J. C. Cole, P. R. Edgington, M. Kessler, C. F. Macrae, P. McCabe, J. Pearson, R. Taylor, Acta Crystallogr. ,Sect. B:Struct. Sci., 2002, B58 389-397, DOI: 10.1107/S0108768102003324

The Cambridge Structural Database: a quarter of a million crystal structures and rising.

F. H. Allen, Acta Crystallogr. ,Sect. B:Struct. Sci., 2002, B58 380-388, DOI: 10.1107/S0108768102003890

Structure solution and refinement of tetracaine hydrochloride from X-ray powder diffraction data.

H.Nowell, J.P.Attfield, J.C.Cole, P.J.Cox, K.Shankland, S.J.Maginn, W.D.S.Motherwell, New J. Chem., 2002, 26 469-472, DOI: 10.1039/b109494g

World turns to Cambridge database.

S. J. Maginn, Bioinformatics World, 2002, 1 8-10

Use of Relibase for retrieving complex three-dimensional interaction patterns including crystallographic packing effects

A. Bergner, J. Günther, M. Hendlich, G. Klebe, M. Verdonk, Biopolymers, 2002, 61 99-110, DOI: 3.0.CO;2-8 target="_blank">10.1002/1097-0282(2001/2002)61:2<99::AID-BIP10075>3.0.CO;2-8