Information card for entry 2213137

Structure parameters

• Chemical name: 2,6-Di-<i>tert</i>-butyl-4-{[2-(1-methyl-1<i>H</i>-benzimidazol-2- yl)phenyl]imino}cyclohexa-2,5-dien-1-one
• Formula: C28 H31 N3 O
• Calculated formula: C28 H31 N3 O
• SMILES: O=C1C(=CC(=Nc2ccccc2c2nc3ccccc3n2C)C=C1C(C)(C)C)C(C)(C)C
• Title of publication: 2,6-Di-<i>tert</i>-butyl-4-{[2-(1-methyl-1<i>H</i>-benzimidazol-2-yl)phenyl]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: 5
• Pages of publication: o2547 - o2548
• a: 10.691 ± 0.005 Å
• b: 11.963 ± 0.005 Å
• c: 12.096 ± 0.006 Å
• α: 96.21 ± 0.03°
• β: 115.51 ± 0.03°
• γ: 113.25 ± 0.03°
• Cell volume: 1208.5 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0811
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes