The most populated space groups for a selection of solvates of chiral and achiral molecules with common solvents are presented to assist crystal structure prediction calculations on these complex systems.
Design and understanding of solid-state and crystalline materials
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Paper
Space group selection for crystal structure prediction of solvates
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a
The Pfizer Institute for Pharmaceutical Materials Science, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, UK
b
The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, UK
E-mail: pidcock@ccdc.cam.ac.uk ;
Fax: +44 1223 336033 ;
Tel: +44 1223 762531
E-mail: pidcock@ccdc.cam.ac.uk ;
Fax: +44 1223 336033 ;
Tel: +44 1223 762531
CrystEngComm, 2007,9, 556-560
DOI: 10.1039/B702073B
Received 09 Feb 2007, Accepted 14 Mar 2007
First published online 23 Mar 2007
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