Information card for entry 4105861

Structure parameters

• Formula: C42 H59 B2 N12 O3 U
• Calculated formula: C42 H59 B2 N12 O3 U
• SMILES: [U]12345([O]=C(O1)Cc1ccccc1)([n]1n(c(cc1C)C)[BH](n1[n]2c(cc1C)C)n1[n]3c(cc1C)C)[n]1n(c(cc1C)C)[BH](n1[n]4c(cc1C)C)n1[n]5c(cc1C)C.O1CCCC1
• Title of publication: Functionalization of Carbon Dioxide and Carbon Disulfide Using a Stable Uranium(III) Alkyl Complex
• Authors of publication: Ellen M. Matson; William P. Forrest; Phillip E. Fanwick; Suzanne C. Bart
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 4948 - 4954
• a: 10.5432 ± 0.0004 Å
• b: 22.3645 ± 0.0008 Å
• c: 19.0939 ± 0.0006 Å
• α: 90°
• β: 92.703 ± 0.002°
• γ: 90°
• Cell volume: 4497.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.066
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.164
• Weighted residual factors for all reflections included in the refinement: 0.171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CU-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No