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

作者：Gorelik Tatiana E; van de Streek Jacco; Kilbinger Andreas F M; Brunklaus Gunther; Kolb Ute^*

来源：Acta Crystallographica Section B-Structural Science, 2012, 68(2): 171-181.

DOI：10.1107/S0108768112003138

• electron diffraction
• automated electron diffraction tomography
• structure analysis and refinement

Ab-initio crystal structure analysis of organic materials from electron diffraction data is presented. The data were collected using the automated electron diffraction tomography (ADT) technique. The structure solution and refinement route is first validated on the basis of the known crystal structure of tri-p-benzamide. The same procedure is then applied to solve the previously unknown crystal structure of tetra-p-benzamide. In the crystal structure of tetra-p-benzamide, an unusual hydrogen-bonding scheme is realised; the hydrogen-bonding scheme is, however, in perfect agreement with solid-state NMR data.

• 出版日期2012-4