Information card for entry 2014285

Structure parameters

• Formula: C12 H14 N2
• Calculated formula: C12 H14 N2
• SMILES: n1(cncc1)c1c(C)cc(C)cc1C
• Title of publication: 4-Phenyl-1<i>H</i>-imidazole (a low-temperature redetermination), 1-benzyl-1<i>H</i>-imidazole and 1-mesityl-1<i>H</i>-imidazole
• Authors of publication: Nielsen, David J.; Pettinari, Claudio; Skelton, Brian W.; White, Allan H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 8
• Pages of publication: o542 - o544
• a: 10.346 ± 0.001 Å
• b: 9.222 ± 0.002 Å
• c: 10.803 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1030.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for all reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.067
• Goodness-of-fit parameter for all reflections: 1.071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes