Information card for entry 4503815

Structure parameters

• Common name: 2:1 Co-crystal of 3HBA + Pyrazine
• Chemical name: 2:1 Co-crystal of 3-hydroxybenzoic acid and Pyrazine
• Formula: C9 H8 N O3
• Calculated formula: C9 H8 N O3
• Title of publication: Hierarchy of Supramolecular Synthons: Persistent Carboxylic Acid···Pyridine Hydrogen Bonds in Cocrystals That also Contain a Hydroxyl Moiety
• Authors of publication: Shattock, Tanise R.; Arora, Kapildev K.; Vishweshwar, Peddy; Zaworotko, Michael J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 12
• Pages of publication: 4533
• a: 5.201 ± 0.011 Å
• b: 14.568 ± 0.003 Å
• c: 10.994 ± 0.003 Å
• α: 90°
• β: 100.45 ± 0.05°
• γ: 90°
• Cell volume: 819.2 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No