Information card for entry 2222472

Structure parameters

• Chemical name: 2,3-Diaminopyridinium 4-nitrobenzoate
• Formula: C12 H12 N4 O4
• Calculated formula: C12 H12 N4 O4
• SMILES: O=N(=O)c1ccc(cc1)C(=O)[O-].[nH+]1c(N)c(N)ccc1
• Title of publication: 2,3-Diaminopyridinium 4-nitrobenzoate
• 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: o1511 - o1512
• a: 8.0827 ± 0.0002 Å
• b: 6.7365 ± 0.0001 Å
• c: 11.4489 ± 0.0003 Å
• α: 90°
• β: 101.967 ± 0.001°
• γ: 90°
• Cell volume: 609.83 ± 0.02 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes