Information card for entry 2222574

Structure parameters

• Chemical name: 2,3-Diaminopyridinium 3-aminobenzoate
• Formula: C12 H14 N4 O2
• Calculated formula: C12 H14 N4 O2
• SMILES: [nH+]1c(N)c(N)ccc1.c1(cc(C(=O)[O-])ccc1)N
• Title of publication: 2,3-Diaminopyridinium 3-aminobenzoate
• Authors of publication: Balasubramani, Kasthuri; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1729 - o1730
• a: 9.9119 ± 0.0002 Å
• b: 10.1751 ± 0.0002 Å
• c: 12.406 ± 0.0002 Å
• α: 90°
• β: 106.811 ± 0.001°
• γ: 90°
• Cell volume: 1197.73 ± 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: 0.0816
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.1417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes