Information card for entry 4117712

Structure parameters

• Formula: C84 H118 F3 N3 O5 U
• Calculated formula: C84 H118 F3 N3 O5 U
• SMILES: [U]12345(Oc6c(C[N]73CC[N]4(CC[N]5(CC7)Cc3c(O2)c(cc(c3)C(C)(C)C)C23CC4CC(CC(C2)C4)C3)Cc2c(O1)c(cc(c2)C(C)(C)C)C12CC3CC(CC(C1)C3)C2)cc(cc6C12CC3CC(CC(C1)C3)C2)C(C)(C)C)OC(=O)C(F)(F)F.CCCCCC.c1c(cccc1)C
• 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: 39.095 ± 0.0013 Å
• b: 19.6845 ± 0.0007 Å
• c: 24.6987 ± 0.0008 Å
• α: 90°
• β: 127.878 ± 0.001°
• γ: 90°
• Cell volume: 15002.8 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No