Predicting stoichiometry and structure of solvates.
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.
Cruz-Cabeza
Aurora J
AJ
The Pfizer Institute for Pharmaceutical Materials Science, The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, CB2 1EZ, UK.
Karki
Shyam
S
Fábián
László
L
Friscić
Tomislav
T
Day
Graeme M
GM
Jones
William
W
D019342:Acetic Acid / Q000737:chemistry; D018360:Crystallography, X-Ray; D008968:Molecular Conformation; D012997:Solvents / Q000737:chemistry*; D013805:Theobromine / Q000737:chemistry*; D013816:Thermodynamics; D014508:Urea / Q000737:chemistry
D012997:Solvents; D014508:Urea; D013805:Theobromine; D019342:Acetic Acid