Information card for entry 1571456

Structure parameters

• Formula: C60 H42 Cl6 N4 O4 U2
• Calculated formula: C60 H42 Cl6 N4 O4 U2
• Title of publication: The effect of ancillary ligands on hydrocarbon C-H bond functionalization by uranyl photocatalysts.
• Authors of publication: Rutkauskaite, Ryte; Zhang, Xiaobin; Woodward, Adam W.; Liu, Yanlin; Herrera, Gabriel; Purkis, Jamie; Woodall, Sean D.; Sarsfield, Mark; Schreckenbach, Georg; Natrajan, Louise S.; Arnold, Polly L.
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 18
• Pages of publication: 6965 - 6978
• a: 14.4589 ± 0.0002 Å
• b: 26.3459 ± 0.0004 Å
• c: 14.4152 ± 0.0002 Å
• α: 90°
• β: 89.399 ± 0.001°
• γ: 90°
• Cell volume: 5490.92 ± 0.14 ų
• Cell temperature: 99.98 ± 0.12 K
• Ambient diffraction temperature: 99.98 ± 0.12 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0547
• Weighted residual factors for all reflections included in the refinement: 0.0623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No