Information card for entry 4133863

Structure parameters

• Formula: C74 H126 Si4 U2
• Calculated formula: C74 H126 Si4 U2
• SMILES: [CH2]1([U]23456789%10%11%12([c]%13([c]%142[cH]3[cH]4[c]5([c]6%14[cH]7[cH]8%13)[Si](C(C)C)(C(C)C)C(C)C)[Si](C(C)C)(C(C)C)C(C)C)[c]2(C)[c]9([c]%10([c]%11([c]%122C)C)C)C)[CH2][U]23456789%10%11%121([c]1([c]%132[cH]3[cH]4[c]5([c]6%13[cH]7[cH]81)[Si](C(C)C)(C(C)C)C(C)C)[Si](C(C)C)(C(C)C)C(C)C)[c]1(C)[c]9([c]%10([c]%11([c]%121C)C)C)C
• 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: 14.3554 ± 0.0002 Å
• b: 21.7474 ± 0.0003 Å
• c: 26.1966 ± 0.0003 Å
• α: 90°
• β: 102.41 ± 0.001°
• γ: 90°
• Cell volume: 7987.3 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.0617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No