A Comparison of Cocrystal Structure Solutions from Powder and Single Crystal Techniques

We demonstrate the effectiveness and accuracy of high resolution powder diffraction for determination of cocrystal structures through a double-blind study. Structures of 10 cocrystals of varying complexity were determined independently using single crystal and powder techniques. The two methodologie...

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Bibliographic Details
Published inCrystal growth & design Vol. 10; no. 10; pp. 4630 - 4637
Main Authors Lapidus, Saul H, Stephens, Peter W, Arora, Kapildev K, Shattock, Tanise R, Zaworotko, Michael J
Format Journal Article Conference Proceeding
LanguageEnglish
Published Washington,DC American Chemical Society 06.10.2010
Subjects
Condensed matter: structure, mechanical and thermal properties
Exact sciences and technology
Inorganic compounds
Physics
Structure of solids and liquids; crystallography
Structure of specific crystalline solids
Monocrystals
Powder pattern
Hydrogen bonds
Solution structure
Cocrystal
Growth mechanism
Topology
Bond lengths
Covalent bonds
Crystal structure
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Summary:We demonstrate the effectiveness and accuracy of high resolution powder diffraction for determination of cocrystal structures through a double-blind study. Structures of 10 cocrystals of varying complexity were determined independently using single crystal and powder techniques. The two methodologies give identical molecular packing and hydrogen bond topology, and an rms difference in covalent bond lengths of 0.035 Å. Powder techniques are clearly sufficient to establish a complete characterization of cocrystal geometry.
ISSN:1528-7483
1528-7505
DOI:10.1021/cg1009237