Jul 062017
 
Will They Co-crystallize? (J.G.P. Wicker,  L.M. Crowley,  O. Robshaw,  E.J. Little,  S. Stokes,  R.I. Cooper  and  S.E. Lawrence)

CrystEngComm, 2017, 19, 5336 – 5340 [ doi:10.1039/C7CE00587C ]

A data-driven approach to predicting co-crystal formation reduces the number of experiments required to successfully produce new co-crystals. A machine learning algorithm trained on an in-house set of co-crystallization experiments results in a 2.6-fold enrichment of successful co-crystal formation in a ranked list of … Read the rest

Jun 202017
 
A publicly available crystallisation data set and its application in machine learning (M. Pillong, C. Marx, P. Piechon, J.G.P. Wicker, R.I. Cooper and T. Wagner)

CrystEngComm, 2017,19, 3737-3745 [ doi:10.1039/C7CE00738H ]

We present here the crystallisation outcomes for 319 publicly available compounds in up to 18 different solvents spread over 5710 individual single solvent evaporation trials. The recorded data is part of a much larger, corresponding in-house database and includes both positive as well as negative crystallisation … Read the rest

Nov 242016
 
Beyond Rotatable Bond Counts: Capturing 3D Conformational Flexibility in a Single Descriptor (J.G.P. Wicker and R.I. Cooper)J. Chem. Inf. Model., 2016, 56 (12), 2347–2352 doi: 10.1021/acs.jcim.6b00565 A new molecular descriptor, nConf20, based on chemical connectivity, is presented which captures the accessible conformational space of a molecule. Currently the best available 2-dimensional descriptors for quantifying the flexibility of a particular molecule are the rotatable bond count (RBC) and the Kier flexibility index.
Sep 192016
 
Why direct and post-refinement determinations of absolute structure may give different results (D.J. Watkin and R.I. Cooper)

Acta. Cryst. (2016) B72 661-683 (Feature Article) [ doi:10.1107/S2052520616012890 ]

Direct determination of the Flack parameter as part of the structure refinement procedure usually gives different, though similar, values to post-refinement methods. The source of this discrepancy has been probed by analysing a range of data sets taken from the recent literature. Most significantly, … Read the rest

Aug 022016
 
Report on the sixth blind test of organic crystal structure prediction methods (A. M. Reilly, R. I. Cooper, C. S. Adjiman, S. Bhattacharya, A. D. Boese ...

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, … Read the rest

Mar 072016
 
Absolute structure determination using CRYSTALS (R.I. Cooper, D.J. Watkin and H.D. Flack)

Acta. Cryst. (2016) C72, 261-267 [ doi:10.1107/S2053229616003570 ]

A study of post-refinement absolute structure determination using previously published data was carried out using the CRYSTALS software package. We show that absolute structure determination may be carried out optimally using the analyses available in CRYSTALS, and that it is not necessary to have the … Read the rest

May 302015
 
Crystal structures of increasingly large molecules: meeting the challenges with CRYSTALS software (P. Parois, R.I. Cooper & A.L. Thompson)

Chemistry Central Journal 2015, 9:30 [ doi:10.1186/s13065-015-0105-4 ]

The size and complexity of molecules being studied by single crystal diffraction is growing year by year, resulting in an increase in the difficulties encountered during structure determination. From the crystallisation itself and sample handling, to structure solution and refinement, specific problems due to larger molecules … Read the rest

Feb 032015
 
Annotated article on RSC Learn Chemistry site

Annotated articles are based on research from a range of Royal Society of Chemistry journals that has been re-written into a standard, accessible format.

An annotated article on predicting and controlling the crystallinity of molecular materials by Jerome Wicker and Richard Cooper aims to help readers to understand the research the journal article is based … Read the rest

Nov 042014
 
Will it crystallise? Predicting crystallinity of molecular materials (J.G.P. Wicker and R.I. Cooper)

CrystEngComm (2015) 17, 1927-1934 [ doi:10.1039/C4CE01912A ]

Machine learning algorithms can be used to create models which separate molecular materials which will form good-quality crystals from those that will not, and predict how synthetic modifications will change the crystallinity.

Chemistry World Article: Will It Crystallise

Publisher’s copy

 

Oct 302014
 
Toward the Understanding of Modulation in Molecular Materials: Barluenga's Reagent and its Analogues (Y. Kim, E.J. Mckinley, K.E. Christensen, N.H. Rees, and A.L. Thompson)

Crystal Growth & Design (2014). 14 (12), 6294–6301. [ doi:10.1021/cg500983s ]

Investigations into the phase transition of Barluenga’s reagent revealed a transient incommensurately modulated phase. To understand the origin of the modulated phase and the chemistry that can affect it, analogues of Barluenga’s reagent were synthesized and studied. In this context, the halogen and anion … Read the rest