Recent Advances in the Opportunities for Solving Molecular Crystal Structures Directly from Powder Diffraction Data

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Colleges, School and Institutes


For those solids that can be prepared only as microcrystalline powders, and are not suitable for investigation by single crystal diffraction methods, it is necessary to carry out structure determination using powder diffraction data. Here we highlight recent developments in the opportunities for solving molecular crystal structures from powder diffraction data, focusing on a direct-space strategy in which a hypersurface based on the powder profile R-factor R-wp is searched using a Genetic Algorithm. Recent fundamental developments are described, and the application of the method is illustrated by the structure determination of two oligopeptide materials.


Original languageEnglish
Pages (from-to)123-129
Number of pages7
JournalMolecular Crystals and Liquid Crystals
Publication statusPublished - 1 Jan 2002


  • powder diffraction, structure determination, oligopeptides