Ab-initio crystal structure analysis and refinement approaches of oligo p-benzamides based on electron diffraction data
- Gorelik, Tatiana E. Institute for Physical Chemistry, Johannes Gutenberg University Mainz, Mainz, Germany
- Streek, Jacco van de Avant-garde Materials Simulation, Freiburg im Breisgau, Germany
- Kilbinger, Andreas F. M. Chemistry Department, University of Fribourg, Switzerland
- Brunklaus, Gunther Max-Planck Institute for Polymer Research, Mainz, Germany - Institute for Physcial Chemistry, University of Muenster, Germany
- Kolb, Ute Institute for Physical Chemistry, Johannes Gutenberg University Mainz, Mainz, Germany
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2012
Published in:
- Acta Crystallographica Section B. - 2012, vol. 68, no. 2, p. 171-181
English
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.
- Faculty
- Faculté des sciences et de médecine
- Department
- Département de Chimie
- Language
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- English
- Classification
- Crystallography
- License
- License undefined
- Identifiers
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- RERO DOC 29105
- DOI 10.1107/S0108768112003138
- Persistent URL
- https://folia.unifr.ch/unifr/documents/302339
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