Information card for entry 4515738

Structure parameters

• Formula: C50 H66 S2 Y2
• Calculated formula: C50 H66 S2 Y2
• SMILES: C1[Y]23456789([cH]%10[c]2([c]3([c]4([c]5%10C)C)C)C)([S](c2ccccc2)C[Y]2345%10%11%12%13([cH]%14[c]2([c]3([c]4([c]5%14C)C)C)C)([S]1c1ccccc1)[cH]1[c]%10([c]%11([c]%12([c]%131C)C)C)C)[cH]1[c]6([c]7([c]8([c]91C)C)C)C
• Title of publication: Yttrium-Catalyzed Regioselective α-C‒H Silylation of Methyl Sulfides with Hydrosilanes
• Authors of publication: Luo, Yong; Teng, Huai-Long; Xue, Can; Nishiura, Masayoshi; Hou, Zhaomin
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 9
• Pages of publication: 8027
• a: 10.343 ± 0.0007 Å
• b: 10.6225 ± 0.0007 Å
• c: 10.683 ± 0.0006 Å
• α: 94.507 ± 0.002°
• β: 108.927 ± 0.002°
• γ: 92.924 ± 0.002°
• Cell volume: 1103.18 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1549
• Weighted residual factors for all reflections included in the refinement: 0.1574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No