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The Pfizer Institute for Pharmaceutical Materials Science, The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, UK
E-mail: cruz@ccdc.cam.ac.uk
b
Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, UK
E-mail: wj10@cam.ac.uk
; Tel: +44 (0)1223 336468
Chem. Commun., 2010,46, 2224-2226
DOI:
10.1039/B922955H
Received
02 Nov 2009,
Accepted
05 Feb 2010
First published online
26 Feb 2010
We demonstrate that crystal structure prediction calculations can be used to predict both the stoichiometry and structure of multicomponent molecular crystals. The methods are used here to determine the structure of a recently discovered acetic acid solvate of theobromine.
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