Information card for entry 4087117

Structure parameters

• Formula: C44 H58 N2 Si2 U
• Calculated formula: C44 H58 N2 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)N=C(C(=C=C=C(C(=N9)c1ccccc1)[Si](C)(C)C)[Si](C)(C)C)c1ccccc1)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: 16.878 ± 0.007 Å
• b: 18.501 ± 0.009 Å
• c: 13.35 ± 0.006 Å
• α: 90°
• β: 96.2 ± 0.009°
• γ: 90°
• Cell volume: 4144 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0737
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No