Information card for entry 1573713

Structure parameters

• Formula: C27 H19 F3 O2 Si
• Calculated formula: C27 H19 F3 O2 Si
• SMILES: c12cc(ccc1C(=O)c1ccc(cc1[Si]2(c1ccccc1)c1ccccc1)C(F)(F)F)OC
• Title of publication: Organic photoredox-catalyzed unimolecular PCET of benzylic alcohols.
• Authors of publication: Matsuo, Tomotoki; Sano, Masaki; Sumida, Yuto; Ohmiya, Hirohisa
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 7
• Pages of publication: 3150 - 3156
• a: 8.589 ± 0.003 Å
• b: 9.902 ± 0.004 Å
• c: 14.679 ± 0.006 Å
• α: 106.882 ± 0.005°
• β: 94.204 ± 0.003°
• γ: 111.756 ± 0.003°
• Cell volume: 1086.3 ± 0.7 ų
• Cell temperature: 86 ± 2 K
• Ambient diffraction temperature: 86 ± 2 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: 0.0383
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No