Information card for entry 4343537

Structure parameters

• Formula: C51 H40 Co F15 O17 P2 S5 U
• Calculated formula: C51 H40 Co F15 O17 P2 S5 U
• SMILES: [U]([O]=P(c1ccccc1)(c1ccccc1)c1ccccc1)([O]=P(c1ccccc1)(c1ccccc1)c1ccccc1)(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.[Co]12345678([cH]9[cH]2[cH]4[cH]7[cH]19)[cH]1[cH]5[cH]3[cH]8[cH]61
• Title of publication: Oxo Ligand Substitution in a Cationic Uranyl Complex: Synergistic Interaction of an Electrophile and a Reductant.
• Authors of publication: Pedrick, Elizabeth A.; Wu, Guang; Hayton, Trevor W.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 14
• Pages of publication: 7038 - 7044
• a: 16.464 ± 0.002 Å
• b: 20.58 ± 0.003 Å
• c: 17.835 ± 0.002 Å
• α: 90°
• β: 90.708 ± 0.003°
• γ: 90°
• Cell volume: 6042.6 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0847
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No