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RESEARCH PRODUCT
Ab-initio crystal structure analysis and refinement approaches of oligo p-benzamides based on electron diffraction data.
Tatiana GorelikGunther BrunklausJacco Van De StreekUte KolbAndreas F. M. Kilbingersubject
CrystallographyElectron diffractionBasis (linear algebra)ChemistryAb initioGeneral MedicineCrystal structureNmr dataGeneral Biochemistry Genetics and Molecular BiologyElectron backscatter diffractiondescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2012-02-25 | Acta crystallographica. Section B, Structural science |