Information card for entry 4503829

Structure parameters

• Common name: 1:1 complex of 3HP + IPT
• Chemical name: 1:1 ratio complex of 3-hydroxypyridinium and isophthalate ion
• Formula: C13 H11 N O5
• Calculated formula: C13 H11 N O5
• SMILES: O=C([O-])c1cc(ccc1)C(=O)O.Oc1c[nH+]ccc1
• 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: 10.218 ± 0.005 Å
• b: 11.001 ± 0.006 Å
• c: 10.412 ± 0.005 Å
• α: 90°
• β: 99.983 ± 0.009°
• γ: 90°
• Cell volume: 1152.7 ± 1 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: 0.0776
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1359
• Weighted residual factors for all reflections included in the refinement: 0.1459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No