Information card for entry 4123659

Structure parameters

• Formula: C27 H44 F O2 P Pd Si
• Calculated formula: C27 H44 F O2 P Pd Si
• SMILES: [Pd]([P](C(C)(C)C)(C(C)(C)C)C(C)(C)C)(O[Si](C)(C)c1ccc(OC)cc1)c1ccc(F)cc1
• Title of publication: Mechanistic significance of the si-o-pd bond in the palladium-catalyzed cross-coupling reactions of arylsilanolates.
• Authors of publication: Tymonko, Steven A.; Smith, Russell C.; Ambrosi, Andrea; Ober, Michael H.; Wang, Hao; Denmark, Scott E.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 19
• Pages of publication: 6200 - 6218
• a: 25.0154 ± 0.0013 Å
• b: 11.3144 ± 0.0006 Å
• c: 22.0186 ± 0.0011 Å
• α: 90°
• β: 109.649 ± 0.002°
• γ: 90°
• Cell volume: 5869.1 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.0668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No