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

R. B. Hammond, M. J. Jones, S. A. Murphy, K. J. Roberts, E. D L Smith, H. Klapper, H. Kutzke, R. Docherty, J. Cherryman, R. J. Roberts, P. G. Fagan

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)389-405
Number of pages17
JournalMolecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals
Volume356
Publication statusPublished - 2001
Event14th International Conference on the Chemistry of the Organic Solid State - Cambridge, United Kingdom
Duration: 25 Jul 199930 Jul 1999

Keywords

  • Molecular modeling
  • Organic crystal structures
  • Polymorphism
  • Powder diffraction
  • Structure solution
  • Systematic search

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