Information card for entry 4124878

Structure parameters

• Formula: C15 H18 F6 O Si
• Calculated formula: C15 H18 F6 O Si
• SMILES: C1(c2ccccc2[Si](C(C)C)(C(C)C)O1)(C(F)(F)F)C(F)(F)F
• Title of publication: Design, Synthesis, and Validation of an Effective, Reusable Silicon-Based Transfer Agent for Room-Temperature Pd-Catalyzed Cross-Coupling Reactions of Aryl and Heteroaryl Chlorides with Readily Available Aryl Lithium Reagents.
• Authors of publication: Martinez-Solorio, Dionicio; Melillo, Bruno; Sanchez, Luis; Liang, Yong; Lam, Erwin; Houk, K. N.; Smith, 3rd, Amos B
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 6
• Pages of publication: 1836 - 1839
• a: 21.2586 ± 0.0005 Å
• b: 8.5005 ± 0.0002 Å
• c: 20.4725 ± 0.0005 Å
• α: 90°
• β: 117.999 ± 0.001°
• γ: 90°
• Cell volume: 3266.55 ± 0.14 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• 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: 0.038
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No