Information card for entry 1571454

Structure parameters

• Formula: C48 H32 Cl2 N4 O2 U
• Calculated formula: C48 H32 Cl2 N4 O2 U
• SMILES: [U]12(Cl)(Cl)(=O)(=O)([n]3ccc(c4ccc5c([n]1ccc5c1ccccc1)c34)c1ccccc1)[n]1c3c4[n]2ccc(c4ccc3c(cc1)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: 12.2797 ± 0.0002 Å
• b: 12.7824 ± 0.0002 Å
• c: 24.6681 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3872 ± 0.1 ų
• Cell temperature: 99.99 ± 0.13 K
• Ambient diffraction temperature: 99.99 ± 0.13 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.043
• Weighted residual factors for all reflections included in the refinement: 0.0443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No