Information card for entry 4301729

Structure parameters

• Formula: C56 H58 N2 O2 P2 Se2 U
• Calculated formula: C56 H58 N2 O2 P2 Se2 U
• SMILES: c1ccccc1[Se][U]([O]=P(c1ccccc1)(c1ccccc1)c1ccccc1)(=NC(C)(C)C)(=NC(C)(C)C)([O]=P(c1ccccc1)(c1ccccc1)c1ccccc1)[Se]c1ccccc1
• Title of publication: Uranium(VI) Bis(imido) Chalcogenate Complexes: Synthesis and Density Functional Theory Analysis
• Authors of publication: Liam P. Spencer; Ping Yang; Brian L. Scott; Enrique R. Batista; James M. Boncella
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 2693 - 2700
• a: 11.918 ± 0.003 Å
• b: 17.077 ± 0.004 Å
• c: 13.308 ± 0.003 Å
• α: 90°
• β: 104.161 ± 0.002°
• γ: 90°
• Cell volume: 2626.2 ± 1.1 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0678
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0921
• 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