Information card for entry 4104743

Structure parameters

• Formula: C80 H113 Li N4 O4 U
• Calculated formula: C80 H113 Li N4 O4 U
• SMILES: [U]12(N(C(=C)c3cccc(c23)C(=C)N1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)[N](=C(c1cccc(C(=[N](c2c(cccc2C(C)C)C(C)C)[Li]2([O]3CCCC3)[O](C)CC[O]2C)C)c1)C)c1c(cccc1C(C)C)C(C)C.O(CC)CC
• 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: 13.448 ± 0.005 Å
• b: 40.927 ± 0.015 Å
• c: 14.033 ± 0.005 Å
• α: 90°
• β: 104.17 ± 0.006°
• γ: 90°
• Cell volume: 7489 ± 5 ų
• Cell temperature: 206 ± 2 K
• Ambient diffraction temperature: 206 ± 2 K
• Number of distinct elements: 6
• 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: 0.0917
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No