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Ab initio crystal structure analysis and refinement approaches of oligo p-benzamides based on electron diffraction data

Acta Cryst. (2012). B68, 171-181 (


Ab initio crystal structure analysis of organic materials from electron diffraction data, collected using the automated electron diffraction tomography (ADT) technique, is presented. The structure solution and refinement route was first validated for the known crystal structure of tri-p-benzamide. The procedure was then applied to the structure analysis of tetra-p-benzamide, where an unusual hydrogen-bonding scheme was found, in perfect agreement with solid-state NMR data. The presented procedure can generally be applied for crystal structure analysis of organic nanocrystalline materials.

T. E. Gorelik, J. van de Streek, A. F. M. Kilbinger, G. Brunklaus and U. Kolb