Information card for entry 2200017

Structure parameters

• Formula: C8 H14 N2
• Calculated formula: C8 H14 N2
• SMILES: [nH]1nc(cc1C(C)(C)C)C
• Title of publication: 5-<i>tert</i>-Butyl-3-methyl-1<i>H</i>-pyrazole at 240K
• Authors of publication: Foces-Foces, Concepción; Trofimenko, Swiatoslaw
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 1
• Pages of publication: o32 - o34
• a: 18.2451 ± 0.0016 Å
• b: 18.2451 ± 0.0016 Å
• c: 10.6667 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3550.8 ± 0.5 ų
• Cell temperature: 240 K
• Ambient diffraction temperature: 240 K
• Number of distinct elements: 3
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :1
• Hall space group symbol: I 4bw -1bw
• Residual factor for all reflections: 0.109
• Residual factor for significantly intense reflections: 0.088
• Weighted residual factors for all reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections: 0.982
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes