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

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

doi:10.1107/S0108768112003138

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 4
Molecular geometry in the crystal structure of OPBA3: (a) SIR structure solution from ADT data; (b) the molecule conformation after SHELX refinement followed by COMPASS energy minimization; (c) overlay of SIR/SHELX/COMPASS conformation and earlier determined structure as reported in Gorelik et al. (2010

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STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 68| Part 2| February 2012| Pages 171-181

doi:10.1107/S0108768112003138

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