Information card for entry 2222632

Structure parameters

• Chemical name: 3,4-Diaminopyridinium 4-nitrobenzoate–4-nitrobenzoic acid (1/1)
• Formula: C19 H17 N5 O8
• Calculated formula: C19 H17 N5 O8
• SMILES: O=N(=O)c1ccc(C(=O)[O-])cc1.O=N(=O)c1ccc(C(=O)O)cc1.[nH+]1ccc(N)c(N)c1
• Title of publication: 3,4-Diaminopyridinium 4-nitrobenzoate–4-nitrobenzoic acid (1/1)
• Authors of publication: Fun, Hoong-Kun; Balasubramani, Kasthuri
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1887 - o1888
• a: 6.8073 ± 0.0002 Å
• b: 6.8087 ± 0.0002 Å
• c: 21.0171 ± 0.0005 Å
• α: 80.859 ± 0.001°
• β: 83.253 ± 0.001°
• γ: 78.549 ± 0.001°
• Cell volume: 938.88 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0786
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1695
• Weighted residual factors for all reflections included in the refinement: 0.1901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes