Information card for entry 4515737

Structure parameters

• Formula: C25 H33 S Y
• Calculated formula: C25 H33 S Y
• SMILES: [Y]123456789([S](c%10c1cccc%10)C)([cH]1[c]2([c]3([c]4([c]51C)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: 16.796 ± 0.002 Å
• b: 8.4624 ± 0.0013 Å
• c: 16.616 ± 0.002 Å
• α: 90°
• β: 102.549 ± 0.005°
• γ: 90°
• Cell volume: 2305.3 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No