Information card for entry 4503828

Structure parameters

• Common name: 1:1 Complex of 3HPY + BA
• Chemical name: 1:1 Complex of 3-hydroxypyridine and Benzoic acid
• Formula: C12 H11 N O3
• Calculated formula: C12 H11 N O3
• SMILES: c1c(ccc[nH+]1)O.c1(ccccc1)C(=O)[O-]
• 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: 5.038 ± 0.004 Å
• b: 10.012 ± 0.008 Å
• c: 10.362 ± 0.008 Å
• α: 90°
• β: 100.33 ± 0.015°
• γ: 90°
• Cell volume: 514.2 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.1483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No