Information card for entry 4303890

Structure parameters

• Chemical name: Uranyl(VI) Ar2nacnac bis-methylimidazole Triflate
• Formula: C39 H55 Cl2 F3 N6 O5 S U
• Calculated formula: C39 H55 Cl2 F3 N6 O5 S U
• SMILES: ClCCl.[U]1(=O)(=O)([N](=C(C=C(N1c1c(C(C)C)cccc1C(C)C)C)C)c1c(C(C)C)cccc1C(C)C)([n]1cn(C)cc1)[n]1cn(cc1)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Coordination of N-Donor Ligands to a Uranyl(V) β-Diketiminate Complex
• Authors of publication: Michael F. Schettini; Guang Wu; Trevor W. Hayton
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 11799 - 11808
• a: 12.2732 ± 0.0012 Å
• b: 21.5217 ± 0.0019 Å
• c: 17.3535 ± 0.0016 Å
• α: 90°
• β: 104.021 ± 0.003°
• γ: 90°
• Cell volume: 4447.2 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• 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: 0.0681
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No