Information card for entry 2232834

Structure parameters

• Chemical name: 4-Benzyl-3,5-dimethyl-1<i>H</i>-pyrazole
• Formula: C12 H14 N2
• Calculated formula: C12 H14 N2
• SMILES: n1[nH]c(C)c(c1C)Cc1ccccc1
• Title of publication: 4-Benzyl-3,5-dimethyl-1<i>H</i>-pyrazole
• Authors of publication: Wang, Su-Qing; Kong, Cheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3199
• a: 6.2303 ± 0.0006 Å
• b: 5.5941 ± 0.0005 Å
• c: 15.1364 ± 0.0015 Å
• α: 90°
• β: 97.049 ± 0.001°
• γ: 90°
• Cell volume: 523.56 ± 0.09 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes