Information card for entry 7001168

Structure parameters

• Formula: C68 H65 F9 K N13 O13 S3 U2
• Calculated formula: C68 H65 F9 K N13 O13 S3 U2
• SMILES: [U](=[O][K]([O]=[U](=O)([n]1ccccc1)([n]1ccccc1)([n]1ccccc1)([n]1ccccc1)[n]1ccccc1)(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)([n]1ccccc1)[n]1ccccc1)(=O)([n]1ccccc1)([n]1ccccc1)([n]1ccccc1)([n]1ccccc1)[n]1ccccc1.S(=O)(=O)([O-])C(F)(F)F.n1ccccc1
• Title of publication: Synthesis and crystal structure of pentavalent uranyl complexes. The remarkable stability of UO2X (X = I, SO3CF3) in non-aqueous solutions
• Authors of publication: Berthet, Jean-Claude; Siffredi, Gérald; Thuéry, Pierre; Ephritikhine, Michel
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 18
• Pages of publication: 3478 - 3494
• a: 19.0805 ± 0.0004 Å
• b: 20.0091 ± 0.0008 Å
• c: 20.5906 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7861.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0691
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No