Information card for entry 2231569

Structure parameters

• Chemical name: 3,5-Dimethyl-4-nitroso-1<i>H</i>-pyrazole
• Formula: C5 H7 N3 O
• Calculated formula: C5 H7 N3 O
• SMILES: O=Nc1c(n[nH]c1C)C
• Title of publication: 3,5-Dimethyl-4-nitroso-1<i>H</i>-pyrazole
• Authors of publication: Safyanova, Inna; Dudarenko, Nikolay M.; Pavlenko, Vadim A.; Iskenderov, Turganbay S.; Haukka, Matti
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2520 - o2521
• a: 4.0268 ± 0.0002 Å
• b: 15.3793 ± 0.0007 Å
• c: 19.6627 ± 0.0009 Å
• α: 90°
• β: 94.613 ± 0.003°
• γ: 90°
• Cell volume: 1213.75 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.072
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes