Journal of Applied Crystallography

Volume 47, Part 2 (April 2014)

research papers

J. Appl. Cryst. (2014). 47, 668-679    [ doi:10.1107/S1600576714003240 ]

LCDiXRay: a user-friendly program for powder diffraction indexing of columnar liquid crystals

N. Godbert, A. Crispini, M. Ghedini, M. Carini, F. Chiaravalloti and A. Ferrise

Abstract: The formulation of a standard computerized procedure for the indexing of powder X-ray diffraction (PXRD) patterns of columnar liquid crystals, with the determination of all structural information extracted from a properly indexed PXRD spectrum and the attribution of the columnar mesophase symmetry, is presented. In particular, the proposed program notably accelerates the identification of columnar mesophases together with the in situ determination of their structural parameters such as mesophase type, space group, cell parameters, cross-section area, intermolecular stacking distance between consecutive discoids and, in the case of ordered mesophases, the estimation of the number of molecules constituting each discoid.

Keywords: columnar liquid crystals; discotics; powder X-ray diffraction; computer programs.

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