Information card for entry 4130238

Structure parameters

• Formula: C46 H50 N2 U
• Calculated formula: C46 H50 N2 U
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[U]16782345([c]2([c]1([c]6([c]7([c]82C)C)C)C)C)(N=C(c1ccccc1)c1ccccc1)N=C(c1ccccc1)c1ccccc1)C)C)C)C
• Title of publication: Influence of the 5f Orbitals on the Bonding and Reactivity in Organoactinides: Experimental and Computational Studies on a Uranium Metallacyclopropene.
• Authors of publication: Zhang, Lei; Hou, Guohua; Zi, Guofu; Ding, Wanjian; Walter, Marc D.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 15
• Pages of publication: 5130 - 5142
• a: 10.435 ± 0.004 Å
• b: 20.16 ± 0.009 Å
• c: 20.298 ± 0.009 Å
• α: 64.74 ± 0.008°
• β: 83.339 ± 0.009°
• γ: 82.279 ± 0.008°
• Cell volume: 3819 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1143
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No