Information card for entry 4087116

Structure parameters

• Formula: C48 H64 O2 Si2 U
• Calculated formula: C48 H64 O2 Si2 U
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[U]167892345([c]2([c]1([c]6([c]7([c]82C)C)C)C)C)O[C@@]1(C(=C=C=C([C@]2(CCc3ccccc23)O9)[Si](C)(C)C)[Si](C)(C)C)CCc2ccccc12)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: 12.06 ± 0.008 Å
• b: 13.003 ± 0.008 Å
• c: 15.96 ± 0.01 Å
• α: 84.902 ± 0.009°
• β: 85.708 ± 0.009°
• γ: 62.997 ± 0.009°
• Cell volume: 2219 ± 2 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: 0.0679
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No