Information card for entry 4117711

Structure parameters

• Formula: C83 H112 F N3 O3 U
• Calculated formula: C83 H112 F N3 O3 U
• SMILES: [U]12345(F)Oc6c(C[N]73CC[N]4(CC[N]5(CC7)Cc3c(O2)c(cc(c3)C(C)(C)C)C23CC4CC(C2)CC(C3)C4)Cc2c(O1)c(cc(c2)C(C)(C)C)C12CC3CC(C1)CC(C2)C3)cc(cc6C12CC3CC(C1)CC(C2)C3)C(C)(C)C.c1ccccc1C.c1ccccc1C
• Title of publication: Synthesis of Uranium(VI) Terminal Oxo Complexes: Molecular Geometry Driven by the Inverse Trans-Influence
• Authors of publication: Boris Kosog; Henry S. La Pierre; Frank W. Heinemann; Stephen T. Liddle; Karsten Meyer
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 5284 - 5289
• a: 16.709 ± 0.002 Å
• b: 24.792 ± 0.002 Å
• c: 21.212 ± 0.003 Å
• α: 90°
• β: 124.05 ± 0.01°
• γ: 90°
• Cell volume: 7280.5 ± 1.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.197
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No