Information card for entry 4087112

Structure parameters

• Formula: C44 H58 Cl2 O2 Si2 U
• Calculated formula: C44 H58 Cl2 O2 Si2 U
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[U]167892345([c]2([c]8([c]7([c]6([c]12C)C)C)C)C)O[C@@H](C(=C=C=C([C@@H](c1ccc(cc1)Cl)O9)[Si](C)(C)C)[Si](C)(C)C)c1ccc(cc1)Cl)C)C)C)C.[c]12([c]3([c]4([c]5([c]1(C)[U]167892345([c]2([c]8([c]7([c]6([c]12C)C)C)C)C)O[C@H](C(=C=C=C([C@H](c1ccc(cc1)Cl)O9)[Si](C)(C)C)[Si](C)(C)C)c1ccc(cc1)Cl)C)C)C)C
• Title of publication: Experimental and Computational Studies of a Uranium Metallacyclocumulene
• Authors of publication: Zhang, Lei; Fang, Bo; Hou, Guohua; Zi, Guofu; Ding, Wanjian; Walter, Marc D.
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 4
• Pages of publication: 898
• a: 23.144 ± 0.013 Å
• b: 9.884 ± 0.005 Å
• c: 24.028 ± 0.013 Å
• α: 90°
• β: 116.312 ± 0.01°
• γ: 90°
• Cell volume: 4927 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0839
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No