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 1
Asymmetric unit (plus half a pyrazine molecule) of the co-crystal hydrate GA₄PyW₄ with the atom numbering scheme (experimental multipole model geometry). This unit with a complete pyrazine molecule was considered for HAR and XCW fitting. Only the asymmetric unit atoms of pyrazine are labelled. Anisotropic displacement parameters are shown as ellipsoids at the 50% probability level.

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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