Information card for entry 4134087

Structure parameters

• Formula: C29.5 H42 Ca F6 N3 O17 S2 U
• Calculated formula: C29.5 H42 Ca F6 N3 O17 S2 U
• 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: 12.7589 ± 0.0009 Å
• b: 13.2831 ± 0.0009 Å
• c: 13.7644 ± 0.001 Å
• α: 79.402 ± 0.003°
• β: 64.575 ± 0.003°
• γ: 81.805 ± 0.003°
• Cell volume: 2065.6 ± 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: 0.0403
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No