A structural study of polymorphism in phenyl salicylate: determination of the crystal structure of a meta-stable phase from X-ray powder diffraction data using a direct space systematic search method
2002 ◽
Vol 217
(9)
◽
Keyword(s):
X Ray
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AbstractIn this paper we report the crystal structure solution of a meta-stable phase of phenyl salicylate (salol). This modification, which is obtained from a super-cooled melt, has been observed before, but the structure has not been previously determined. Structure solution was achieved by a procedure combining a computer based systematic search method with a subsequent Rietveld refinement of experimental X-ray powder diffraction data. A clustering procedure to group similar trial structures based upon energy minimisations is discussed. The best trial structure identified by the combination of a systematic search and clustering was refined using the Rietveld method and a final structure with a weighted pattern index