Information card for entry 2212411

Structure parameters

• Common name: guanidinium 3,5-dinitrobenzoate
• Chemical name: guanidinium 3,5-dinitrobenzoate
• Formula: C8 H9 N5 O6
• Calculated formula: C8 H9 N5 O6
• SMILES: O=N(=O)c1cc(cc(N(=O)=O)c1)C(=O)[O-].NC(=[NH2+])N
• Title of publication: Anhydrous guanidinium 3,5-dinitrobenzoate
• Authors of publication: Smith, Graham; Wermuth, Urs D.; White, Jonathan M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o867 - o868
• a: 7.5192 ± 0.0006 Å
• b: 19.0605 ± 0.0014 Å
• c: 7.8416 ± 0.0006 Å
• α: 90°
• β: 103.566 ± 0.001°
• γ: 90°
• Cell volume: 1092.5 ± 0.15 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: 0.0322
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes