Information card for entry 4515736

Structure parameters

• Formula: C43 H60 S Y2
• Calculated formula: C43 H60 S Y2
• SMILES: [Y]12345678([S](C[YH]9%10%11%12%13%14%15%16([cH]%17[c]9([c]%10([c]%11([c]%12%17C)C)C)C)[cH]9[c]%13([c]%14([c]%15([c]%169C)C)C)C)c9ccccc9)([cH]9[c]4([c]3([c]2([c]19C)C)C)C)[cH]1[c]5([c]6([c]7([c]81C)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: 12.6411 ± 0.0013 Å
• b: 16.3119 ± 0.0016 Å
• c: 19.7095 ± 0.0018 Å
• α: 90°
• β: 106.372 ± 0.003°
• γ: 90°
• Cell volume: 3899.3 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0943
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No