Information card for entry 1558298

Structure parameters

• Common name: Compound 8.solvent
• Chemical name: [{(py)ClUOUCl(py)}(LA)]
• Formula: C68 H58 Cl2 N10 O U2
• Calculated formula: C68 H58 Cl2 N10 O U2
• SMILES: [U]1234(Cl)(O[U]567(Cl)([N]8c9c%10cc%11c(cc%10ccc9)cccc%11[N]1=Cc1n3c(cc1)C(CC)(c1n2c(cc1)C=[N]4c1c2cc3c([N]5=Cc4n6c(cc4)C(c4n7c(C=8)cc4)(CC)CC)cccc3cc2ccc1)CC)[n]1ccccc1)[n]1ccccc1
• 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: 12.2163 ± 0.0005 Å
• b: 13.1548 ± 0.0005 Å
• c: 21.1659 ± 0.001 Å
• α: 77.753 ± 0.004°
• β: 76.263 ± 0.004°
• γ: 72.589 ± 0.004°
• Cell volume: 3116 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0858
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No