Information card for entry 4087108

Structure parameters

• Formula: C37 H53 N S Si2 U
• Calculated formula: C37 H53 N S Si2 U
• SMILES: [c]12(C)[c]3(C)[c]4(C)[c]5(C)[c]1(C)[U]16789%102345([c]2([c]1([c]6([c]7([c]82C)C)C)C)C)[C](=C%10[Si](C)(C)C)=C=C(C(S9)=Nc1ccccc1)[Si](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: 12.293 ± 0.008 Å
• b: 21.76 ± 0.015 Å
• c: 14.789 ± 0.01 Å
• α: 90°
• β: 106.141 ± 0.012°
• γ: 90°
• Cell volume: 3800 ± 4 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: 0.0727
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No