Aug 022016

Acta. Cryst. (2016) B72(4), 439-459 [ doi:10.1107/S2052520616007447 ] A. M. Reilly, R. I. Cooper, C. S. Adjiman, S. Bhattacharya, A. D. Boese, J. G. Brandenburg, P. J. Bygrave, R. Bylsma, J. E. Campbell, R. Car, D. H. Case, R. Chadha, J. C. Cole, K. Cosburn, H. M. Cuppen, F. Curtis, G. M. Day, R. A. DiStasio Jr, A. Dzyabchenko, B. P. van Eijck, D. M. Elking, J. A. van den Ende, J. C. Facelli, M. B. Ferraro, L. Fusti-Molnar, C.-A. Gatsiou, T. S. Gee, R. de Gelder, L. M. Ghiringhelli, H. Goto, S. Grimme, R. Guo, D. W. M. Hofmann, J. Hoja, R. K. Hylton, L. Iuzzolino, W. Jankiewicz, D. T. de Jong, J. Kendrick, N. J. J. de Klerk, H.-Y. Ko, L. N. Kuleshova, X. Li, S. Lohani, F. J. J. Leusen, A. M. Lund, J. Lv, Y. Ma, N. Marom, A. E. Masunov, P. McCabe, D. P. McMahon, H. Meekes, M. P. Metz, A. J. Misquitta, S. Mohamed, B. Monserrat, R. J. Needs, M. A. Neumann, J. Nyman, S. Obata, H. Oberhofer, A. R. Oganov, A. M. Orendt, G. I. Pagola, C. C. Pantelides, C. J. Pickard, R. Podeszwa, L. S. Price, S. L. Price, A. Pulido, M. G. Read, K. Reuter, E. Schneider, C. Schober, G. P. Shields, P. Singh, I. J. Sugden, K. Szalewicz, C. R. Taylor, A. Tkatchenko, M. E. Tuckerman, F. Vacarro, M. Vasileiadis, A. Vazquez-Mayagoitia, L. Vogt, Y. Wang, R. E. Watson, G. A. de Wijs, J. Yang, Q. Zhu and C. R. Groom

predictionsThe sixth blind test of organic crystal structure prediction (CSP) methods has been held, with five target systems: a small nearly rigid molecule, a polymorphic former drug candidate, a chloride salt hydrate, a co-crystal and a bulky flexible molecule. This blind test has seen substantial growth in the number of participants, with the broad range of prediction methods giving a unique insight into the state of the art in the field.

Publisher’s copy

Feb 192012

Dalton Trans. (2012), 41, 1951-1960.    [ doi:10.1039/C1DT11758K ]

Uranium complexes of bis(p-tert-butyl-salicylidene)-1,2-diphenylethylenediamine (1) and bis(salicylidene)-1,2-diphenylethylenediamine (2) have been synthesized and investigated by X-ray single crystal diffraction and MD calculations in Periodic Boundary Conditions. Both compounds form crystals which are densely packed and do not provide voids accessible to solvent molecules. The configurations adopted by 1 and 2 are determined by well defined T-shaped and π-stacking non covalent interactions between phenyl groups of adjacent molecules as well as by a network of hydrogen bonds. These interactions and the relative arrangements of the molecules, explain the packing in the crystal structures. Each uranyl moiety shows a penta-coordination in the equatorial plane perpendicular to the trans oxygens giving rise, in both compounds, to a bypiramidal geometry. As usual for this class of compounds, the 5th position is characterized by the presence of the coordinated solvent. The in silico simulations confirm this hypothesis in very fine details. Moreover, in 1, even the partial occupancy of the solvent molecule determined from the crystal structure refinement, was shown to be due to a constrained freedom of motion of the solvent molecule that can be reproduced by molecular dynamics. This suggests that the reported disorder is not due to a poor quality of the harvested crystals but to a structural feature. In further agreement with the above mentioned results, DFT calculations demonstrated that the molecular orbital configuration and energies suit the described properties of complexes 1 and 2 suggesting a potential enantioselective activity as already shown by molecules belonging to this class of compounds.

Electronic reprints

  • Oxford University Research Archive [direct pdf]

Publisher’s copy

Mar 162011

Jeremy’s research revolves around using various techniques (NMR, crystallography and DFT calculations) to provide information about exactly where hydrogen atoms are located in crystal structures, and exploring the merits and shortcomings of the various techniques for this purpose. When he isn’t trying to persuade a supercomputer to calculate what he wants, he enjoys playing the trumpet with the Oxford University Big Band, plays squash and designs prize-winning posters.

Feb 152011

CrystEngComm (2011), 13(8) 2923-2929.    [ doi:10.1039/c0ce00709a ]

A series of racemic or stereochemically labile chiral borate anions based on the 2,20-biphenol motif was
investigated. All borates were homochiral in the solid state, although in some cases the heterochiral
diastereomers were computed to be thermodynamically preferred (DFT). The crystallographic
preference for the homochiral diastereomer was attributed to its lower bulk, higher molecular
symmetry, and the therewith associated better packing ability.

Jan 012006

Francesco obtained his PhD in Rome and since 2004 is Assistant Professor at the Chemical Division of the Department of Pharmaceutical Science of the University of Catania, Italy. He spent some months during 2005 and 2006 in our lab to improve his knowledge of crystallography. His principal area of research is the comparison of experimental X-ray diffraction data with computationally simulated data. The prediction of crystal morphology, polymorphism, atomic displacement parameters (adp), as well as the physico-chemical properties of biologically active compounds are among his interests.