Information card for entry 4122195

Structure parameters

• Formula: C62.5 H86 F6 N3 O4 Sb U
• Calculated formula: C62.5 H86 F6 N3 O4 Sb U
• SMILES: [U]12345(Oc6c(C[N]73CC[N]4(CC[N]5(CC7)Cc3c(O2)c(cc(c3)C)CC(C)(C)C)Cc2c(O1)c(cc(c2)C)CC(C)(C)C)cc(cc6CC(C)(C)C)C)=O.[Sb](F)(F)(F)(F)([F-])F.c1ccccc1C.c1ccccc1C.c1ccccc1C
• Title of publication: Molecular and Electronic Structure of Dinuclear Uranium Bis-μ-Oxo Complexes with Diamond Core Structural Motifs.
• Authors of publication: Schmidt, Anna-Corina; Heinemann, Frank W.; Lukens, Jr, Wayne W; Meyer, Karsten
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 34
• Pages of publication: 11980
• a: 25.833 ± 0.006 Å
• b: 19.209 ± 0.005 Å
• c: 26.537 ± 0.007 Å
• α: 90°
• β: 112.109 ± 0.005°
• γ: 90°
• Cell volume: 12200 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.1816
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No