Information card for entry 2215117

Structure parameters

• Chemical name: Guanidinium 4-chloro-3-nitrobenzoate monohydrate
• Formula: C8 H11 Cl N4 O5
• Calculated formula: C8 H11 Cl N4 O5
• SMILES: Clc1ccc(C(=O)[O-])cc1N(=O)=O.[NH2+]=C(N)N.O
• Title of publication: Guanidinium 4-chloro-3-nitrobenzoate monohydrate
• Authors of publication: Najafpour, M. Mahdi; Hołyńska, Małgorzata; Lis, Tadeusz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3727 - o3727
• a: 10.814 ± 0.004 Å
• b: 7.04 ± 0.003 Å
• c: 15.487 ± 0.006 Å
• α: 90°
• β: 97.68 ± 0.03°
• γ: 90°
• Cell volume: 1168.5 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0693
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes