Hydrogen-bond coordination in organic crystal structures: statistics, predictions and applications.
Statistical models to predict the number of hydrogen bonds that might be formed by any donor or acceptor atom in a crystal structure have been derived using organic structures in the Cambridge Structural Database. This hydrogen-bond coordination behaviour has been uniquely defined for more than 70 unique atom types, and has led to the development of a methodology to construct hypothetical hydrogen-bond arrangements. Comparing the constructed hydrogen-bond arrangements with known crystal structures shows promise in the assessment of structural stability, and some initial examples of industrially relevant polymorphs, co-crystals and hydrates are described.
Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, England.
Peter T A
PT
Galek
Optibrium Ltd, 7226 Cambridge Research Park, Beach Drive, Cambridge, Cambridgeshire CB25 9TL, England.
James A
JA
Chisholm
Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, England.
Elna
E
Pidcock
Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, England.
Peter A
PA
Wood
co-crystals; hydrogen bonding; polymorphism; solvates