Information card for entry 4134083

Structure parameters

• Formula: C27 H33 Ba F6 N3 O12 S2
• Calculated formula: C27 H33 Ba F6 N3 O12 S2
• SMILES: [Ba]1234567(Oc8c9cccc8C=[NH+]CCN(CC[NH+]=Cc8c(O1)c([O]6CC[O]4CC[O]3CC[O]29)ccc8)C)(OS(=[O]5)(=O)C(F)(F)F)OS(=[O]7)(=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: 10.9261 ± 0.0006 Å
• b: 17.1581 ± 0.0009 Å
• c: 37.691 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7066 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 199.99 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No