Information card for entry 1558300

Structure parameters

• Common name: Compound 2.C6H6
• Chemical name: [{(py)U(OMe)1.69(OH)0.31U(O2C6H4)(py)}(LA)]
• Formula: C81.69 H73.06 N10 O4 U2
• Calculated formula: C81.687 H73.061 N10 O4 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: 10.6363 ± 0.0006 Å
• b: 14.9997 ± 0.0008 Å
• c: 21.8493 ± 0.0012 Å
• α: 90.546 ± 0.004°
• β: 102.195 ± 0.005°
• γ: 94.113 ± 0.005°
• Cell volume: 3397.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0856
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No