Information card for entry 2243702

Structure parameters

• Chemical name: 3-Amino-1<i>H</i>-pyrazol-2-ium nitrate
• Formula: C3 H6 N4 O3
• Calculated formula: C3 H6 N4 O3
• SMILES: [nH]1[nH+]c(cc1)N.N(=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: 7.27 ± 0.001 Å
• b: 9.907 ± 0.002 Å
• c: 8.551 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 615.9 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes