Information card for entry 2219531

Structure parameters

• Common name: 4-aminopyridinium 4-nitrobenzoic acid 4-nitrobenzoate
• Formula: C19 H16 N4 O8
• Calculated formula: C19 H16 N4 O8
• SMILES: O=N(=O)c1ccc(cc1)C(=O)O.O=N(=O)c1ccc(cc1)C(=O)[O-].[nH+]1ccc(N)cc1
• Title of publication: 4-Aminopyridinium 4-nitrobenzoate 4-nitrobenzoic acid
• Authors of publication: Quah, Ching Kheng; Jebas, Samuel Robinson; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o1878 - o1879
• a: 6.4561 ± 0.0001 Å
• b: 6.8598 ± 0.0001 Å
• c: 20.9055 ± 0.0003 Å
• α: 85.826 ± 0.001°
• β: 87.975 ± 0.001°
• γ: 86.188 ± 0.001°
• Cell volume: 920.92 ± 0.02 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: 0.0584
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes