Validation of experimental molecular crystal structures with dispersion-corrected density functional theory calculations

van de Streek, J.; Neumann, M.A.

doi:10.1107/S0108768110031873

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

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Figure 10
The coordinates of the —NH₂ hydrogen atoms in at2597 according to the authors of the experimental crystal structure (a) and according to the d-DFT method (b): the N—NH₂ group is not planar, there is no intramolecular N—H⋯S hydrogen bond present in the structure and an intermolecular N—H⋯N hydrogen bond was missed. Hydrogen bonds are shown as dashed red lines.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 66| Part 5| October 2010| Pages 544-558

https://doi.org/10.1107/S0108768110031873

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