Information card for entry 2211742

Structure parameters

• Common name: guanidinium 4-nitroanthranilate monohydrate
• Chemical name: guanidinium 2-amino-4-nitrobenzoate monohydrate
• Formula: C8 H13 N5 O5
• Calculated formula: C8 H13 N5 O5
• SMILES: O=N(=O)c1cc(N)c(cc1)C(=O)[O-].[NH2+]=C(N)N.O
• Title of publication: Guanidinium 2-amino-4-nitrobenzoate monohydrate at 130K
• Authors of publication: Graham Smith; Urs D. Wermuth; Peter C. Healy; Jonathan M. White
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o7 - o9
• a: 16.122 ± 0.005 Å
• b: 3.7796 ± 0.0011 Å
• c: 19.715 ± 0.005 Å
• α: 90°
• β: 110.006 ± 0.005°
• γ: 90°
• Cell volume: 1128.8 ± 0.6 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes