Information card for entry 4122188

Structure parameters

• Formula: C114 H156 N6 O8 U2
• Calculated formula: C114 H156 N6 O8 U2
• SMILES: C1CN2CC[N]34CCN1Cc1c(O[U]53(Oc3c(C2)cc(cc3CC(C)(C)C)C)(Oc2c(C4)cc(cc2CC(C)(C)C)C)O[U]234([N]6(CCN(CCN(CC6)Cc6c(O2)c(cc(c6)C)CC(C)(C)C)Cc2c(O3)c(cc(c2)C)CC(C)(C)C)Cc2c(O4)c(cc(c2)C)CC(C)(C)C)O5)c(cc(c1)C)CC(C)(C)C.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
• 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: 12.3462 ± 0.0012 Å
• b: 12.596 ± 0.0013 Å
• c: 17.731 ± 0.0017 Å
• α: 110.565 ± 0.002°
• β: 90.487 ± 0.002°
• γ: 91.474 ± 0.002°
• Cell volume: 2580.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0207
• Residual factor for significantly intense reflections: 0.018
• Weighted residual factors for significantly intense reflections: 0.0428
• Weighted residual factors for all reflections included in the refinement: 0.0437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No