Abstract
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 indexRwpof 0.0513 (excluding background) was obtained. The meta-stable phase of salol crystallises with a monoclinic unit cell with cell parametersa= 17.4047(8) Å,b= 5.9800(5) Å,c= 10.6882(7) Å, and β = 108.988(5)º. The space group isP21/nwith four molecules in the unit cell. A structural comparison of the stable and meta-stable modifications is given.
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