Information card for entry 2102642

Structure parameters

• Common name: 3,5-di-tert-butylpyrazole
• Formula: C11 H20 N2
• Calculated formula: C11 H20 N2
• 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: 11.482 ± 0.001 Å
• b: 21.13 ± 0.002 Å
• c: 9.992 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2424.2 ± 0.4 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.154
• Residual factor for significantly intense reflections: 0.0897
• Weighted residual factors for significantly intense reflections: 0.2633
• Weighted residual factors for all reflections included in the refinement: 0.3347
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No