Information card for entry 1554833

Structure parameters

• Chemical name: (Z)-N-(1-(1H-benzo[d]imidazol-1-yl)-2,2-dimethylpropylidene)aniline
• Formula: C21 H25 N3
• Calculated formula: C21 H25 N3
• SMILES: N(=C(\n1cnc2ccccc12)C(C)(C)C)\c1c(cc(cc1C)C)C
• Title of publication: Base-stabilized nitrilium ions as convenient imine synthons.
• Authors of publication: van Dijk, Tom; Bakker, Martijn S.; Holtrop, Flip; Nieger, Martin; Slootweg, J. Chris; Lammertsma, Koop
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 6
• Pages of publication: 1461 - 1464
• a: 8.61 ± 0.001 Å
• b: 9.179 ± 0.001 Å
• c: 11.835 ± 0.001 Å
• α: 93.38 ± 0.01°
• β: 95.73 ± 0.01°
• γ: 105.2 ± 0.01°
• Cell volume: 894.57 ± 0.17 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1082
• Residual factor for significantly intense reflections: 0.0878
• Weighted residual factors for significantly intense reflections: 0.2187
• Weighted residual factors for all reflections included in the refinement: 0.237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No