Information card for entry 4087114

Structure parameters

• Formula: C46 H64 O2 Si2 U
• Calculated formula: C46 H64 O2 Si2 U
• SMILES: [U]123456789([c]%10([c]6([c]7([c]2([c]5%10C)C)C)C)C)([c]2([c]1([c]3([c]8([c]42C)C)C)C)C)O[C@](C([Si](C)(C)C)=C=C=C([Si](C)(C)C)[C@](c1ccccc1)(O9)C)(C)c1ccccc1
• 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: 9.93 ± 0.011 Å
• b: 12.459 ± 0.014 Å
• c: 18.97 ± 0.02 Å
• α: 91.42 ± 0.02°
• β: 92.36 ± 0.02°
• γ: 107.882 ± 0.018°
• Cell volume: 2230 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1017
• Residual factor for significantly intense reflections: 0.0804
• Weighted residual factors for significantly intense reflections: 0.1985
• Weighted residual factors for all reflections included in the refinement: 0.2114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No