Information card for entry 2204363

Structure parameters

• Chemical name: 5-tert-butylpyrazole
• Formula: C7 H12 N2
• Calculated formula: C7 H12 N2
• SMILES: [nH]1nccc1C(C)(C)C
• Title of publication: High-temperature phase of 5-<i>tert</i>-butylpyrazole
• Authors of publication: Zhang, Fan; Wagner, Matthias; Bats, Jan W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 10
• Pages of publication: o1804 - o1806
• a: 22.105 ± 0.003 Å
• b: 10.7547 ± 0.0013 Å
• c: 17.074 ± 0.002 Å
• α: 90°
• β: 127.879 ± 0.004°
• γ: 90°
• Cell volume: 3203.8 ± 0.7 ų
• Cell temperature: 195 ± 2 K
• Ambient diffraction temperature: 195 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1776
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes