Information card for entry 2212045

Structure parameters

• Chemical name: 2,6-Di-tert-butyl-4-[(1-methyl-1H-benzimidazol-2-yl)imino]cyclohexa- 2,5-dien-1-one
• Formula: C22 H27 N3 O
• Calculated formula: C22 H27 N3 O
• SMILES: Cn1c(N=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)nc2c1cccc2
• Title of publication: 2,6-Di-<i>tert</i>-butyl-4-[(1-methyl-1<i>H</i>-benzimidazol-2-yl)imino]cyclohexa-2,5-dien-1-one
• Authors of publication: Oleg Ya. Borbulevych
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o976 - o977
• a: 18.372 ± 0.004 Å
• b: 6.7816 ± 0.0014 Å
• c: 16.833 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2097.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.149
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1715
• Weighted residual factors for all reflections included in the refinement: 0.2144
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes