Information card for entry 2222264

Structure parameters

• Formula: C12 H13 N3 O3
• Calculated formula: C12 H13 N3 O3
• SMILES: Oc1ccc(cc1)C(=O)[O-].[nH+]1c(N)c(N)ccc1
• Title of publication: 2,3-Diaminopyridinium 4-hydroxybenzoate
• Authors of publication: Fun, Hoong-Kun; Balasubramani, Kasthuri
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o1496 - o1497
• a: 10.2915 ± 0.0002 Å
• b: 11.4946 ± 0.0002 Å
• c: 11.0921 ± 0.0002 Å
• α: 90°
• β: 112.644 ± 0.001°
• γ: 90°
• Cell volume: 1211.01 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0625
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes