Information card for entry 4509276

Structure parameters

• Chemical name: 4-Aminopyridinium 3,5-dimethyl-4-hydroxybenzoate hydrate
• Formula: C14 H18 N2 O4
• Calculated formula: C14 H18 N2 O4
• SMILES: Oc1c(cc(cc1C)C(=O)[O-])C.O.Nc1cc[nH+]cc1
• Title of publication: Synthon Competition and Cooperation in Molecular Salts of Hydroxybenzoic Acids and Aminopyridines
• Authors of publication: Sarma, Bipul; Nath, Naba K.; Bhogala, Balakrishna R.; Nangia, Ashwini
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 3
• Pages of publication: 1546
• a: 8.772 ± 0.0009 Å
• b: 12.1664 ± 0.0012 Å
• c: 14.0288 ± 0.0014 Å
• α: 90°
• β: 104.823 ± 0.002°
• γ: 90°
• Cell volume: 1447.4 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0748
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No