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

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....

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Bibliographic Details
Published inAngewandte 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
LanguageEnglish
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
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Summary: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.
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ISSN:1433-7851
1521-3773
DOI:10.1002/(SICI)1521-3773(19990315)38:6<831::AID-ANIE831>3.0.CO;2-6