Information card for entry 7709934

Structure parameters

• Formula: C40 H50 N4 O4 U
• Calculated formula: C40 H50 N4 O4 U
• SMILES: [U]1234(=O)(Oc5c(cc(C(C)(C)C)cc5[N]4=Cc4[n]3c(ccc4)C=[N]2c2c(O1)c(C(C)(C)C)cc(c2)C(C)(C)C)C(C)(C)C)=O.n1ccccc1
• Title of publication: Synthesis and characterization of uranyl(VI) complex with 2,6-pyridine-bis(methylaminophenolato) and its ligand-centred aerobic oxidation mechanism to diimino derivative
• Authors of publication: Takeyama, Tomoyuki; Iwatsuki, Satoshi; Tsushima, Satoru; Takao, Koichiro
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 11.4156 ± 0.0005 Å
• b: 13.2468 ± 0.0005 Å
• c: 14.4323 ± 0.0008 Å
• α: 68.939 ± 0.004°
• β: 68.074 ± 0.005°
• γ: 81.267 ± 0.003°
• Cell volume: 1888.95 ± 0.17 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 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: 0.1165
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.1622
• Weighted residual factors for all reflections included in the refinement: 0.1817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No