Information card for entry 1571453

Structure parameters

• Formula: C48 H32 Cl2 F2 N4 O4 U2
• Calculated formula: C48 H32 Cl2 F2 N4 O4 U2
• SMILES: c1cc(c2ccc3c(cc[n]4[U]5([F][U]6([F]5)([n]5ccc(c7ccc8c(cc[n]6c8c57)c5ccccc5)c5ccccc5)(=O)(=O)Cl)([n]1c2c34)(=O)(=O)Cl)c1ccccc1)c1ccccc1
• 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: 15.7599 ± 0.0016 Å
• b: 17.6063 ± 0.0016 Å
• c: 15.3755 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4266.3 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 52
• Hermann-Mauguin space group symbol: P n n a
• Hall space group symbol: -P 2a 2bc
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0584
• Weighted residual factors for all reflections included in the refinement: 0.0625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.7288 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No