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Evolving Opportunities in Structure Solution from Powder Diffraction Data—Crystal Structure Determination of a Molecular System with Twelve Variable Torsion Angles
Author(s) -
Kariuki Benson M.,
Calcagno Patrizia,
Harris Kenneth D. M.,
Philp Douglas,
Johnston Roy L.
Publication year - 1999
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/(sici)1521-3773(19990315)38:6<831::aid-anie831>3.0.co;2-6
Subject(s) - torsion (gastropod) , crystal structure , molecule , crystallography , diffraction , powder diffraction , population , materials science , chemistry , physics , biology , optics , organic chemistry , zoology , demography , sociology
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 Ph 2 P(O)(CH 2 ) 7 P(O)Ph 2 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.