Information card for entry 4025375

Structure parameters

• Common name: 6-KetoDipp-2,6-dimethylphenylisocyanide
• Formula: C39 H49 N3 O2
• Calculated formula: C39 H49 N3 O2
• SMILES: C1(=C=Nc2c(cccc2C)C)N(C(=O)C(C)(C)C(=O)N1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: N,N'-Diamidoketenimines via Coupling of Isocyanides to an N-Heterocyclic Carbene
• Authors of publication: Todd W. Hudnall; Eric J. Moorhead; Dmitry G. Gusev; Christopher W. Bielawski
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 2763 - 2766
• a: 20.054 ± 0.004 Å
• b: 17.777 ± 0.004 Å
• c: 9.5644 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3409.7 ± 1.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0654
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1692
• Weighted residual factors for all reflections included in the refinement: 0.1748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No