Information card for entry 1558301

Structure parameters

• Common name: Compound 3.5py
• Chemical name: [{(py)U(S2)U(O2C6H4)(py)}(LA)]
• Formula: C99 H88 N15 O2 S2 U2
• Calculated formula: C99 H88 N15 O2 S2 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: 13.7332 ± 0.0002 Å
• b: 17.5327 ± 0.0003 Å
• c: 18.0598 ± 0.0003 Å
• α: 77.619 ± 0.001°
• β: 85.469 ± 0.001°
• γ: 88.925 ± 0.001°
• Cell volume: 4234.03 ± 0.12 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0861
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0481
• Weighted residual factors for all reflections included in the refinement: 0.0511
• Goodness-of-fit parameter for all reflections included in the refinement: 0.765
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No