Information card for entry 2243700

Structure parameters

• Chemical name: 3-Amino-1<i>H</i>-pyrazol-2-ium 3,5-dinitrobenzoate monohydrate
• Formula: C10 H11 N5 O7
• Calculated formula: C10 H11 N5 O7
• SMILES: [nH]1[nH+]c(cc1)N.c1(cc(cc(c1)N(=O)=O)N(=O)=O)C(=O)[O-].O
• Title of publication: Two 3-amino-1<i>H</i>-pyrazol-2-ium salts containing organic anions, and an orthorhombic polymorph of 3-amino-1<i>H</i>-pyrazol-2-ium nitrate
• Authors of publication: Archana, Sreeramapura D.; Kavitha, Channappa N.; Yathirajan, Hemmige S.; Foro, Sabine; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 1
• Pages of publication: 34 - 41
• a: 6.6864 ± 0.0007 Å
• b: 8.1857 ± 0.0009 Å
• c: 12.649 ± 0.001 Å
• α: 79.424 ± 0.009°
• β: 85.583 ± 0.009°
• γ: 75.586 ± 0.009°
• Cell volume: 658.78 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes