Information card for entry 1559846

Structure parameters

• Formula: C93 H14 S2 U
• Calculated formula: C93 H14 S2 U
• SMILES: [U]123456789[c]%10%11[c]%125[c]54[c]43[c]32c2c%13[c]9([c]13C1%11C3CC9CC1CC(C3)C9)[c]18[c]37[c]6%10c6c7c%12c8c5c5c9c4c4c2c2c%10c%13c%11c1c1c%12c3c6c3c6c7c7c8c8c5c5c%13c9c4c4c2c2c%10c9c%11c1c1c%10c%12c3c3c%11c6c7c6c8c5c5c7c%13c4c4c2c2c9c1c1c%10c3c3c%11c6c5c5c7c4c2c1c35.S=C=S
• Title of publication: Synthesis and characterization of carbene derivatives of Th@<i>C</i> _3v(8)-C₈₂ and U@<i>C</i> _2v(9)-C₈₂: exceptional chemical properties induced by strong actinide-carbon cage interaction.
• Authors of publication: Liu, Xinye; Li, Bo; Yang, Wei; Yao, Yang-Rong; Yang, Le; Zhuang, Jiaxin; Li, Xiaomeng; Jin, Peng; Chen, Ning
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 12
• Journal issue: 7
• Pages of publication: 2488 - 2497
• a: 11.3037 ± 0.0007 Å
• b: 21.8879 ± 0.0012 Å
• c: 20.9098 ± 0.0013 Å
• α: 90°
• β: 101.257 ± 0.003°
• γ: 90°
• Cell volume: 5073.9 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 119.99 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1287
• Residual factor for significantly intense reflections: 0.0957
• Weighted residual factors for significantly intense reflections: 0.2438
• Weighted residual factors for all reflections included in the refinement: 0.2823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No