Information card for entry 2102640

Structure parameters

• Common name: 3,5-di-tert-butylpyrazole
• Formula: C11 H20 N2
• Calculated formula: C11 H20 N2
• SMILES: [nH]1nc(C(C)(C)C)cc1C(C)(C)C
• Title of publication: Temperature dependence of the crystal structure of 3,5-di-<i>tert</i>-butylpyrazole from 10K
• Authors of publication: Sobolev, Alexandre N.; White, Allan H.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: 621 - 625
• a: 11.366 ± 0.002 Å
• b: 20.654 ± 0.005 Å
• c: 19.723 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4630 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P b 21 a
• Hall space group symbol: P -2a -2ab
• Residual factor for all reflections: 0.1001
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.1994
• Weighted residual factors for all reflections included in the refinement: 0.2257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No