Information card for entry 4347955

Structure parameters

• Formula: C16 H16 F6 N4 O8 S2 U
• Calculated formula: C16 H16 F6 N4 O8 S2 U
• SMILES: [U]123([n]4c5cccc4C[NH]1Cc1cccc(C[NH]3C5)[n]21)(=O)(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)=O
• Title of publication: Perturbation of the O-U-O Angle in Uranyl by Coordination to a 12-Membered Macrocycle.
• Authors of publication: Pedrick, Elizabeth A.; Schultz, Jason W.; Wu, Guang; Mirica, Liviu M.; Hayton, Trevor W.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 11
• Pages of publication: 5693 - 5701
• a: 11.7508 ± 0.0005 Å
• b: 18.8073 ± 0.001 Å
• c: 10.7623 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2378.48 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No