Information card for entry 7709935

Structure parameters

• Formula: C36 H51 Cl2 N3 O4 U
• Calculated formula: C36 H51 Cl2 N3 O4 U
• SMILES: [U]1234(Oc5c([NH]2Cc2[n]3c(ccc2)C[NH]4c2c(O1)c(cc(C(C)(C)C)c2)C(C)(C)C)cc(cc5C(C)(C)C)C(C)(C)C)(=O)=O.ClCCl
• 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: 13.9394 ± 0.0007 Å
• b: 13.7474 ± 0.0011 Å
• c: 21.7612 ± 0.0011 Å
• α: 90°
• β: 91.234 ± 0.004°
• γ: 90°
• Cell volume: 4169.1 ± 0.4 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• 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: 0.1934
• Residual factor for significantly intense reflections: 0.1061
• Weighted residual factors for significantly intense reflections: 0.2765
• Weighted residual factors for all reflections included in the refinement: 0.3447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No