Information card for entry 8107292

Structure parameters

• Formula: C9 H17 N3
• Calculated formula: C9 H17 N3
• SMILES: [nH]1nc(c(N)c1C(C)C)C(C)C
• Title of publication: The crystal structure of 3,5-bis(propan-2-yl)-1H-pyrazol-4-amine, C9H17N3
• Authors of publication: Fujisawa, Kiyoshi; Ageishi, Keigo; Okano, Mitsuki; Tiekink, Edward R. T.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 6
• Pages of publication: 1055 - 1057
• a: 9.5601 ± 0.0003 Å
• b: 9.521 ± 0.0003 Å
• c: 10.7651 ± 0.0003 Å
• α: 90°
• β: 94.564 ± 0.003°
• γ: 90°
• Cell volume: 976.75 ± 0.05 ų
• Cell temperature: 178 ± 2 K
• Ambient diffraction temperature: 178 ± 2 K
• Number of distinct elements: 3
• 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: 0.0548
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No