Evolving opportunities in structure solution from powder diffraction data - Crystal structure determination of a molecular system with twelve variable torsion angles

Benson M. Kariuki, Patrizia Calcagno, Kenneth D.M. Harris*, Douglas Philp, Roy L. Johnston

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

60 Scopus citations

Abstract

The genetic algorithm approach, in which a population of trial structures is allowed to evolve subject to well-defined procedures for mating, mutation, and natural selection, was employed to solve the complex molecular crystal structure of Ph2P(O)(CH2)7P(O)Ph2 directly from powder diffraction data. The structure solution reveals an interesting (perhaps unexpected) molecular conformation (see picture), which emphasizes the importance of allowing complete conformational flexibility of the molecule in the structure solution calculation.

Original languageEnglish (US)
Pages (from-to)831-835
Number of pages5
JournalAngewandte Chemie - International Edition
Volume38
Issue number6
DOIs
StatePublished - Mar 15 1999

Keywords

  • Genetic algorithm technique
  • Phosphanes
  • Structure elucidation
  • X-ray powder diffraction

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)

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