A comparison of cocrystal structure solutions from powder and single crystal techniques

Saul H. Lapidus, Peter W. Stephens, Kapildev K. Arora, Tanise R. Shattock, Michael J. Zaworotko

Research output: Contribution to journalArticlepeer-review

Abstract

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.

Original languageEnglish
Pages (from-to)4630-4637
Number of pages8
JournalCrystal Growth and Design
Volume10
Issue number10
DOIs
Publication statusPublished - 6 Oct 2010
Externally publishedYes

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