Information card for entry 2214899

Structure parameters

• Common name: guanidinium hydrogen 3-nitrophthalate monohydrate
• Chemical name: guanidinium 2-carboxy-6-nitrobenzoate monohydrate
• Formula: C9 H12 N4 O7
• Calculated formula: C9 H12 N4 O7
• SMILES: OC(=O)c1c(c(N(=O)=O)ccc1)C(=O)[O-].NC(=[NH2+])N.O
• Title of publication: Guanidinium 2-carboxy-6-nitrobenzoate monohydrate: a two-dimensional hydrogen-bonded network structure
• Authors of publication: Graham Smith; Urs D. Wermuth; Peter C. Healy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3527 - o3528
• a: 14.758 ± 0.003 Å
• b: 12.5955 ± 0.0019 Å
• c: 6.8423 ± 0.0012 Å
• α: 90°
• β: 100.006 ± 0.016°
• γ: 90°
• Cell volume: 1252.5 ± 0.4 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• 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: 0.0732
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1466
• Goodness-of-fit parameter for all reflections included in the refinement: 0.86
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes