Information card for entry 4133862

Structure parameters

• Formula: C40 H69 O Si2 U
• Calculated formula: C40 H69 O Si2 U
• SMILES: [U]123456789%10%11([c]%12([c]3(C)[c]9([c]4([c]2%12C)C)C)C)([O]2CCCC2)[cH]2[cH]%10[c]1([Si](C(C)C)(C(C)C)C(C)C)[c]17[cH]5[cH]%11[c]8([Si](C(C)C)(C(C)C)C(C)C)[c]621
• Title of publication: Ethene Activation and Catalytic Hydrogenation by a Low-Valent Uranium Pentalene Complex.
• Authors of publication: Tsoureas, Nikolaos; Maron, Laurent; Kilpatrick, Alexander F. R.; Layfield, Richard A.; Cloke, F Geoffrey N
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• a: 11.77657 ± 0.00019 Å
• b: 14.5949 ± 0.0003 Å
• c: 23.1173 ± 0.0005 Å
• α: 90°
• β: 91.2943 ± 0.0017°
• γ: 90°
• Cell volume: 3972.34 ± 0.13 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.1066
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1598
• Weighted residual factors for all reflections included in the refinement: 0.1767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No