Information card for entry 4104740

Structure parameters

• Formula: C54 H89 Cl Li2 N2 O9 U
• Calculated formula: C54 H89 Cl Li2 N2 O9 U
• SMILES: [U]1234([Cl][Li]5([O]1CCCC4)[O](C)CC[O]5C)N(C(=C)c1cccc(c31)C(=C)N2c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.[Li]123([O](C)CC[O]1C)([O](C)CC[O]2C)[O](C)CC[O]3C
• 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: 13.2626 ± 0.0015 Å
• b: 26.292 ± 0.003 Å
• c: 17.4106 ± 0.0019 Å
• α: 90°
• β: 95.039 ± 0.002°
• γ: 90°
• Cell volume: 6047.6 ± 1.2 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 7
• 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: 0.1209
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1517
• Weighted residual factors for all reflections included in the refinement: 0.173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No