Information card for entry 4123657

Structure parameters

• Formula: C42 H44 O2 P2 Pd Si
• Calculated formula: C42 H44 O2 P2 Pd Si
• SMILES: C1C[P](c2ccccc2)(c2ccccc2)[Pd](c2c(cccc2)C)(O[Si](c2ccc(cc2)OC)(C)C)[P]1(c1ccccc1)c1ccccc1
• 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: 38.9379 ± 0.0014 Å
• b: 10.9293 ± 0.0005 Å
• c: 18.3057 ± 0.0008 Å
• α: 90°
• β: 99.21 ± 0.003°
• γ: 90°
• Cell volume: 7689.8 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• 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: 0.0713
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No