Information card for entry 2200439

Structure parameters

• Formula: C8 H9 N5 O7
• Calculated formula: C8 H9 N5 O7
• SMILES: Oc1c(cc(N(=O)=O)cc1N(=O)=O)C(=O)[O-].NC(=[NH2+])N
• Title of publication: Guanidinium 3,5-dinitrosalicylate
• Authors of publication: Graham Smith; Raymond C. Bott; Urs D. Wermuth
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 7
• Pages of publication: o640 - o642
• a: 9.806 ± 0.003 Å
• b: 5.928 ± 0.003 Å
• c: 19.933 ± 0.002 Å
• α: 90°
• β: 90.696 ± 0.016°
• γ: 90°
• Cell volume: 1158.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0798
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections included in the refinement: 0.1335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes