Information card for entry 4503821

Structure parameters

• Common name: 1:1 Co-crystal of 3HBA + BPEA
• Chemical name: 1:1 Co-crystal of 3-hydroxybenzoic acid and BPEA
• Formula: C19 H18 N2 O3
• Calculated formula: C19 H18 N2 O3
• SMILES: O=C(O)c1cc(O)ccc1.n1ccc(cc1)CCc1ccncc1
• 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: 7.981 ± 0.015 Å
• b: 8.931 ± 0.017 Å
• c: 11.209 ± 0.002 Å
• α: 97.585 ± 0.003°
• β: 90.745 ± 0.004°
• γ: 90.665 ± 0.004°
• Cell volume: 792 ± 2 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: 0.1002
• Residual factor for significantly intense reflections: 0.081
• Weighted residual factors for significantly intense reflections: 0.224
• Weighted residual factors for all reflections included in the refinement: 0.2338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.186
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No