Information card for entry 4025371

Structure parameters

• Common name: 6-KetoDipp-Benzylisocyanide
• Formula: C38 H47 N3 O2
• Calculated formula: C38 H47 N3 O2
• SMILES: N1(C(N(C(=O)C(C1=O)(C)C)c1c(cccc1C(C)C)C(C)C)=C=NCc1ccccc1)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: 17.7 ± 0.004 Å
• b: 11.334 ± 0.002 Å
• c: 18.171 ± 0.004 Å
• α: 90°
• β: 113.27 ± 0.03°
• γ: 90°
• Cell volume: 3348.8 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No