Issue 13, 2010
From the journal:

Chemical Communications

Predicting stoichiometry and structure of solvates†

Aurora J. Cruz-Cabeza,a   Shyam Karki,b   László Fábián,a   Tomislav Friščić,b   Graeme M. Dayb  and  William Jones*b  

* Corresponding authors

a 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

Abstract

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.

Graphical abstract: Predicting stoichiometry and structure of solvates

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Article information

DOI
https://doi.org/10.1039/B922955H
Article type
Communication
Submitted
02 Nov 2009
Accepted
05 Feb 2010
First published
26 Feb 2010

Chem. Commun., 2010,46, 2224-2226

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Predicting stoichiometry and structure of solvates

A. J. Cruz-Cabeza, S. Karki, L. Fábián, T. Friščić, G. M. Day and W. Jones, Chem. Commun., 2010, 46, 2224 DOI: 10.1039/B922955H

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