Information card for entry 2222272

Structure parameters

• Chemical name: 2,3-Diaminopyridinium benzoate
• Formula: C12 H13 N3 O2
• Calculated formula: C12 H13 N3 O2
• SMILES: [O-]C(=O)c1ccccc1.c1(c([nH+]ccc1)N)N
• Title of publication: 2,3-Diaminopyridinium benzoate
• Authors of publication: Balasubramani, Kasthuri; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o1519
• a: 10.1498 ± 0.0003 Å
• b: 11.0656 ± 0.0003 Å
• c: 20.7368 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2329.03 ± 0.12 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0927
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes