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

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.