Hydrogen-bond coordination in organic crystal structures: statistics, predictions and applications.
Acta crystallographica Section B, Structural science, crystal engineering and materials(2014)
摘要
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.
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关键词
co-crystals,hydrogen bonding,polymorphism,solvates
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