Information card for entry 1558302

Structure parameters

• Common name: Compound 4.2CH2Cl2
• Chemical name: [{(py)U(u-Se2)U(u-O2C6H4)(py)}(LA)]
• Formula: C76 H66 Cl4 N10 O2 Se2 U2
• Calculated formula: C76 H66 Cl4 N10 O2 Se2 U2
• Title of publication: Selective Oxo Ligand Functionalisation and Substitution Reactivity in an Oxo/Catecholate-Bridged UIV/UIV Pacman Complex
• Authors of publication: Cowie, Bradley E.; Douair, Iskander; Laurent, Maron; Love, Jason; Arnold, Polly Louise
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 10.9153 ± 0.0002 Å
• b: 19.1212 ± 0.0004 Å
• c: 34.2194 ± 0.0006 Å
• α: 90°
• β: 92.935 ± 0.002°
• γ: 90°
• Cell volume: 7132.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No