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 Ph2 P(O)(CH2 )7 P(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.
|Number of pages||5|
|Journal||Angewandte Chemie (International Edition)|
|Publication status||Published - 15 Mar 1999|