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.
The Pfizer Institute for Pharmaceutical Materials Science, The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, CB2 1EZ, UK.
Aurora J
AJ
Cruz-Cabeza
Shyam
S
Karki
László
L
Fábián
Tomislav
T
Friscić
Graeme M
GM
Day
William
W
Jones
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