Information card for entry 4104739

Structure parameters

• Formula: C46 H65 Cl2 Li N2 O3 U
• Calculated formula: C46 H65 Cl2 Li N2 O3 U
• SMILES: [U]123([Cl][Li]([Cl]1)([O]1CCCC1)[O]1CCCC1)(N(C(=C)c1cccc(c31)C(=C)N2c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)[O]1CCCC1
• Title of publication: Reduced Uranium Complexes: Synthetic and DFT Study of the Role of π Ligation in the Stabilization of Uranium Species in a Formal Low-Valent State
• Authors of publication: Ilia Korobkov; Serge Gorelsky; Sandro Gambarotta
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 10406 - 10420
• a: 10.944 ± 0.004 Å
• b: 12.922 ± 0.005 Å
• c: 18.617 ± 0.009 Å
• α: 70.233 ± 0.006°
• β: 80.328 ± 0.008°
• γ: 67.287 ± 0.006°
• Cell volume: 2283.4 ± 1.6 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1151
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for significantly intense reflections: 0.1497
• Weighted residual factors for all reflections included in the refinement: 0.1682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No