Information card for entry 4130236

Structure parameters

• Formula: C46 H52 N2 U
• Calculated formula: C46 H52 N2 U
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[U]167892345([c]2([c]8([c]7([c]6([c]12C)C)C)C)C)N([C@@H]([C@@H](c1ccccc1)N9c1ccccc1)c1ccccc1)c1ccccc1)C)C)C)C.[c]12([c]3([c]4([c]5([c]1(C)[U]167892345([c]2([c]8([c]7([c]6([c]12C)C)C)C)C)N([C@H]([C@H](c1ccccc1)N9c1ccccc1)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: 10.067 ± 0.003 Å
• b: 13.204 ± 0.004 Å
• c: 15.629 ± 0.005 Å
• α: 91.041 ± 0.006°
• β: 93.523 ± 0.005°
• γ: 106.663 ± 0.005°
• Cell volume: 1985.1 ± 1.1 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: 0.0476
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No