Information card for entry 4134088

Structure parameters

• Formula: C30 H34 F9 N4 O17 S3 U Y
• Calculated formula: C30 H34 F9 N4 O17 S3 U Y
• SMILES: [U]12345([Y]6789%10([O]1c1c%11C=[N]4CC[N]3(CC[N]5=Cc3c([O]26)c([O]%10CC[O]9CC[O]8CC[O]7c1ccc%11)ccc3)C)([N]#CC)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F)(=O)=O.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Redox-Inactive Metal Cations Modulate the Reduction Potential of the Uranyl Ion in Macrocyclic Complexes.
• Authors of publication: Kumar, Amit; Lionetti, Davide; Day, Victor; Blakemore, James D.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 9.1814 ± 0.0006 Å
• b: 13.6032 ± 0.0008 Å
• c: 18.8769 ± 0.0012 Å
• α: 102.095 ± 0.005°
• β: 102.738 ± 0.006°
• γ: 103.991 ± 0.005°
• Cell volume: 2143.6 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 199.99 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No