Acta Crystallographica Section B

Structural Science, Crystal Engineering and Materials

Volume 70, Part 1 (February 2014)

crystal engineering

Acta Cryst. (2014). B70, 91-105    [ doi:10.1107/S2052520613033003 ]

Hydrogen-bond coordination in organic crystal structures: statistics, predictions and applications

P. T. A. Galek, J. A. Chisholm, E. Pidcock and P. A. Wood

Abstract: 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.

Keywords: hydrogen bonding; polymorphism; co-crystals; solvates.

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[ doi:10.1107/S2052520613033003/bi5025sup1.pdf ]
Fitting statistics for model functions to predict donor acceptor coordination derived in this work


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