Information card for entry 2226803

Structure parameters

• Common name: guanidinium 3-nitrobenzoate
• Chemical name: Guanidinium 3-nitrobenzoate
• Formula: C8 H10 N4 O4
• Calculated formula: C8 H10 N4 O4
• SMILES: O=C([O-])c1cc(N(=O)=O)ccc1.[NH2+]=C(N)N
• Title of publication: Guanidinium 3-nitrobenzoate
• Authors of publication: Smith, Graham; Wermuth, Urs D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o1946
• a: 7.3978 ± 0.0012 Å
• b: 10.1302 ± 0.0012 Å
• c: 13.7118 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1027.6 ± 0.2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes