Information card for entry 4126089

Structure parameters

• Formula: C22 H33 N Se
• Calculated formula: C22 H33 N Se
• SMILES: [Se]=C1N(c2c(C(C)C)cccc2C(C)C)[C@]2(C)C[C@@H]([C@@]1(C)CC2)C.[Se]=C1N(c2c(C(C)C)cccc2C(C)C)[C@@]2(C)C[C@H]([C@]1(C)CC2)C
• Title of publication: Bicyclic (Alkyl)(amino)carbenes (BICAACs): Stable Carbenes more Ambiphilic than CAACs.
• Authors of publication: Tomás-Mendivil, Eder; Hansmann, Max M.; Weinstein, Cory M.; Jazzar, Rodolphe; Melaimi, Mohand; Bertrand, Guy
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 7.7624 ± 0.0005 Å
• b: 17.4793 ± 0.001 Å
• c: 29.6843 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4027.6 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0936
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No