Information card for entry 1543169

Structure parameters

• Chemical name: 3,5-Di-<i>tert</i>-butyl-1<i>H</i>-pyrazole-4-carbonitrile
• Formula: C12 H19 N3
• Calculated formula: C12 H19 N3
• SMILES: N#Cc1c([nH]nc1C(C)(C)C)C(C)(C)C
• Title of publication: 3,5-Di-<i>tert</i>-butyl-1<i>H</i>-pyrazole-4-carbonitrile
• Authors of publication: Zhao, Ningfeng; Akwataghibe, Kelechi; Pompilius, Arielle; Shelly, Everett
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 4
• Pages of publication: x160673
• a: 10.5993 ± 0.0003 Å
• b: 9.7641 ± 0.0003 Å
• c: 12.4435 ± 0.0004 Å
• α: 90°
• β: 109.065 ± 0.001°
• γ: 90°
• Cell volume: 1217.17 ± 0.06 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0386
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes