π-Hole bonding in a new co-crystal hydrate of gallic acid and pyrazine: static and dynamic charge density analysis

Pal, R.; Jelsch, C.; Momma, K.; Grabowsky, S.

doi:10.1107/S2052520622001457

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

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Figure 11
Parallel stacking in (a) dimer1// and (b) dimer3. The distances for C1⋯O7, C8⋯O5 and O5⋯O7 contacts are shown. Molecular graphs obtained from topological analysis of experimental dynamic density from MEM analysis, $[{\rho }_{\rm MP}^{{\rm MEM}-n2}]$ for (c) dimer1// and (d) dimer3. (The geometry is from experimental MP model.) The crosses depict the positions of the bond critical points. (e, f) Three-dimensional experimental static deformation density obtained from multipole model for the two stacking dimers. Colour code: blue (positive), red (negative)

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 78| Part 2| April 2022| Pages 231-246

https://doi.org/10.1107/S2052520622001457

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