Information card for entry 2108956

Structure parameters

• Formula: C32 H36 N2 O24
• Calculated formula: C32 H36 N2 O24
• SMILES: C(=O)(c1cc(c(c(c1)O)O)O)O.n1ccncc1.Oc1c(O)cc(C(=O)O)cc1O.O.O.C(=O)(c1cc(c(c(c1)O)O)O)O.C(=O)(c1cc(O)c(O)c(c1)O)O.O.O
• Title of publication: π-Hole bonding in a new co-crystal hydrate of gallic acid and pyrazine: static and dynamic charge density analysis
• Authors of publication: Pal, Rumpa; Jelsch, Christian; Momma, Koichi; Grabowsky, Simon
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 2
• a: 7.7242 ± 0.0008 Å
• b: 9.0042 ± 0.0001 Å
• c: 13.3769 ± 0.0001 Å
• α: 92.44 ± 0.004°
• β: 96.223 ± 0.004°
• γ: 112.469 ± 0.003°
• Cell volume: 851.09 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0309
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0284
• Weighted residual factors for all reflections included in the refinement: 0.0292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.333
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes