Information card for entry 4122190

Structure parameters

• Formula: C93 H139 K2 N6 O8 U2
• Calculated formula: C93 H139 K2 N6 O8 U2
• SMILES: [U]1234567[O]8[K]9%10[O]1c1c(C[N]%116CC[N]5(CC[N]7(CC%11)Cc5c([O]2[K]26[O]7[U]%11%12%13%14([O]9c9c(C[N]%15%13CC[N]%12(CC[N]%14(CC%15)Cc%12c([O]2%11)c(cc(c%12)C)CC(C)(C)C)Cc2c7c(cc(c2)C)CC(C)(C)C)cc(cc9CC(C)(C)C)C)(O3)[O]4%106)c(cc(c5)C)CC(C)(C)C)Cc2c8c(cc(c2)C)CC(C)(C)C)cc(cc1CC(C)(C)C)C.CCCCCC
• 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: 14.021 ± 0.002 Å
• b: 15.655 ± 0.002 Å
• c: 23.004 ± 0.004 Å
• α: 77.233 ± 0.004°
• β: 84.937 ± 0.004°
• γ: 67.646 ± 0.004°
• Cell volume: 4554.4 ± 1.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0519
• Weighted residual factors for all reflections included in the refinement: 0.056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No