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 8
The two alternative orientations of the terminal amide group in the crystal structure of PY 181, each forming an infinite chain of hydrogen bonds with itself. Hydrogen bonds are shown as red dashed lines. The two alternatives are indistinguishable from powder diffraction data.

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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