Information card for entry 2108912

Structure parameters

• Formula: C4 H7 N5 O3
• Calculated formula: C4 H7 N5 O3
• SMILES: c1ccn(C(=[NH2+])N)n1.N(=O)(=O)[O-]
• Title of publication: Low-temperature phase transition and high-pressure phase stability of 1<i>H</i>-pyrazole-1-carboxamidine nitrate
• Authors of publication: Rejnhardt, Piotr; Drozd, Marek; Daszkiewicz, Marek
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 6
• Pages of publication: 996 - 1002
• a: 5.1064 ± 0.001 Å
• b: 10.1978 ± 0.0009 Å
• c: 13.867 ± 0.008 Å
• α: 90°
• β: 99.36 ± 0.04°
• γ: 90°
• Cell volume: 712.5 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.071
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes