Faculté des sciences

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

Gorelik, Tatiana E. ; Streek, Jacco van de ; Kilbinger, Andreas F. M. ; Brunklaus, Gunther ; Kolb, Ute

In: Acta Crystallographica Section B, 2012, vol. 68, no. 2, p. 171-181

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... More

Add to personal list
    Summary
    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.