Evolving Opportunities in Structure Solution from Powder Diffraction Data-Crystal Structure Determination of a Molecular System with Twelve Variable Torsion Angles

• Published in: Angewandte Chemie International Edition Vol. 38; no. 6; pp. 831 - 835
• Main Authors: Kariuki, Benson M., Calcagno, Patrizia, Harris, Kenneth D. M., Philp, Douglas, Johnston, Roy L.
• Format: Journal Article
• Language: English
• Published: Weinheim WILEY-VCH Verlag GmbH 15.03.1999; WILEY‐VCH Verlag GmbH
• Subjects: Genetic algorithm technique; Phosphanes; Structure elucidation; X-ray powder diffraction; Phosphanes; Genetic algorithm technique; Structure elucidation; X-ray powder diffraction

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....