Information card for entry 4503826

Structure parameters

• Common name: 1:1 Co-crystal of 4HBA + BPEE
• Chemical name: 1:1 Co-crystal of 4-hydroxybenzoic acid and BPEE
• Formula: C19 H16 N2 O3
• Calculated formula: C19 H16 N2 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: 6.193 ± 0.019 Å
• b: 6.957 ± 0.002 Å
• c: 18.499 ± 0.005 Å
• α: 95.046 ± 0.006°
• β: 94.058 ± 0.007°
• γ: 103.928 ± 0.006°
• Cell volume: 767 ± 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: 0.1223
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.1366
• Weighted residual factors for all reflections included in the refinement: 0.1761
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No