Information card for entry 4509278

Structure parameters

• Chemical name: 3-Aminopyridinium 3,5-dihydroxybenzoate
• Formula: C12 H12 N2 O4
• Calculated formula: C12 H12 N2 O4
• SMILES: Oc1cc(O)cc(C(=O)[O-])c1.[nH+]1cc(N)ccc1
• 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: 9.6416 ± 0.0015 Å
• b: 10.5167 ± 0.0016 Å
• c: 11.7845 ± 0.0019 Å
• α: 90°
• β: 105.398 ± 0.002°
• γ: 90°
• Cell volume: 1152 ± 0.3 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: 0.0675
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No