Information card for entry 4105923

Structure parameters

• Formula: C50 H60 B Bi N2 O
• Calculated formula: C50 H60 B Bi N2 O
• SMILES: [Bi]12([N](Cc3c2c(ccc3)C[N]1(C)C)(C)C)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Facile Bismuth-Oxygen Bond Cleavage, C-H Activation, and Formation of a Monodentate Carbon-Bound Oxyaryl Dianion, (C6H2tBu2-3,5-O-4)2-
• Authors of publication: Ian J. Casely; Joseph W. Ziller; Ming Fang; Filipp Furche; William J. Evans
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 5244 - 5247
• a: 10.8059 ± 0.0007 Å
• b: 13.1895 ± 0.0009 Å
• c: 17.5277 ± 0.0017 Å
• α: 98.213 ± 0.001°
• β: 92.668 ± 0.001°
• γ: 113.565 ± 0.001°
• Cell volume: 2251.5 ± 0.3 ų
• Cell temperature: 138 ± 2 K
• Ambient diffraction temperature: 138 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0271
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0581
• Weighted residual factors for all reflections included in the refinement: 0.0596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No