Information card for entry 4105924

Structure parameters

• Formula: C42 H65 Bi N2 O2
• Calculated formula: C42 H65 Bi N2 O2
• SMILES: [Bi]12(Oc3c(cc(cc3C(C)(C)C)C)C(C)(C)C)(Oc3c(cc(cc3C(C)(C)C)C)C(C)(C)C)[N](Cc3c2c(ccc3)C[N]1(C)C)(C)C
• 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: 11.3693 ± 0.0007 Å
• b: 29.7135 ± 0.0019 Å
• c: 13.0038 ± 0.0008 Å
• α: 90°
• β: 114.79 ± 0.0007°
• γ: 90°
• Cell volume: 3988.2 ± 0.4 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 5
• 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: 0.0508
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No