Information card for entry 4503822

Structure parameters

• Common name: 1:1 Co-crystal of 3HBA + BP
• Chemical name: 1:1 Co-crystal of 3-hydroxybenzoic acid and 4,4'-dipyridyl
• Formula: C17 H14 N2 O3
• Calculated formula: C17 H14 N2 O3
• SMILES: OC(=O)c1cc(O)ccc1.n1ccc(cc1)c1ccncc1
• 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: 8.197 ± 0.012 Å
• b: 8.883 ± 0.012 Å
• c: 10.361 ± 0.015 Å
• α: 72.213 ± 0.003°
• β: 72.678 ± 0.002°
• γ: 86.773 ± 0.003°
• Cell volume: 685.3 ± 1.7 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: 0.051
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No