Information card for entry 7710615

Structure parameters

• Formula: C76 H84 S2 Si4 U
• Calculated formula: C76 H84 S2 Si4 U
• SMILES: [U]123456789%10(Sc%11c(c%12c(c(c%11c%11ccccc%11)c%11ccccc%11)C=C[C@@H]%11[C@H]%12C%11(c%11ccccc%11)c%11ccccc%11)[C]9(=[S]1)c1ccccc1)([c]1([Si](C)(C)C)[cH]2[c]%10([Si](C)(C)C)[cH]3[cH]41)[c]1([Si](C)(C)C)[cH]5[c]6([Si](C)(C)C)[cH]7[cH]81.c1ccccc1.c1ccccc1.[U]123456789%10(Sc%11c(c%12c(c(c%11c%11ccccc%11)c%11ccccc%11)C=C[C@H]%11[C@@H]%12C%11(c%11ccccc%11)c%11ccccc%11)[C]9(=[S]1)c1ccccc1)([c]1([Si](C)(C)C)[cH]2[c]%10([Si](C)(C)C)[cH]3[cH]41)[c]1([Si](C)(C)C)[cH]5[c]6([Si](C)(C)C)[cH]7[cH]81.c1ccccc1.c1ccccc1
• Title of publication: Intrinsic reactivity of [η⁵-1,3-(Me₃Si)₂C₅H₃]₂U(η⁴-C₄Ph₂) in small molecule activation.
• Authors of publication: Wang, Shichun; Heng, Yi; Li, Tongyu; Wang, Dongwei; Hou, Guohua; Zi, Guofu; Walter, Marc D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2022
• Journal volume: 51
• Journal issue: 29
• Pages of publication: 11072 - 11085
• a: 12.5008 ± 0.0003 Å
• b: 14.1759 ± 0.0003 Å
• c: 19.8061 ± 0.0004 Å
• α: 86.336 ± 0.002°
• β: 88.711 ± 0.002°
• γ: 78.197 ± 0.002°
• Cell volume: 3428.45 ± 0.13 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No