Information card for entry 1558296

Structure parameters

• Common name: Compound 1.3THF
• Chemical name: [{(py)U(OH)2U(O2C6H4)(py)}(LA)]
• Formula: C86 H88 N10 O7 U2
• Calculated formula: C86 H88 N10 O7 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: 16.9463 ± 0.0003 Å
• b: 24.3235 ± 0.0004 Å
• c: 17.9675 ± 0.0003 Å
• α: 90°
• β: 98.7581 ± 0.0015°
• γ: 90°
• Cell volume: 7319.7 ± 0.2 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.0615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No