Determining the crystal structures of organic solids using X-ray powder diffraction together with molecular and solid state modeling techniques

Hammond RB; Jones MJ; Murphy SA; Roberts KJ; Smith EDL; Klapper H; Kutzke H; Docherty R; Cherryman J; Roberts RJ; Fagan PG

Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals, Vol.356, 389-405, 2001

DOI10.1080/10587250108023717 Export Citation

Determining the crystal structures of organic solids using X-ray powder diffraction together with molecular and solid state modeling techniques

Hammond RB, Jones MJ, Murphy SA, Roberts KJ, Smith EDL, Klapper H, Kutzke H, Docherty R, Cherryman J, Roberts RJ, Fagan PG

An overview of recent work directed to the crystallographic structure solution of organic solids using a combination of X-ray powder diffraction and a grid-based direct space search for trial structures is presented. A number of study cases illustrate the application and potential of this approach. Additionally, the inherent limitations of powder diffraction as an isolated tool for structure determination are discussed together with an outline of ways to address these limitations in the future.

Keywords:powder diffraction;structure solution;organic crystal structures;systematic search;polymorphism;molecular modeling