Information card for entry 4123655

Structure parameters

• Formula: C50 H45 F3 Fe O2 P2 Pd Si
• Calculated formula: C50 H45 F3 Fe O2 P2 Pd Si
• SMILES: [c]123[cH]4[cH]5[cH]6[cH]1[Fe]17892456[c]2([cH]1[cH]7[cH]8[cH]92)[P](c1ccccc1)(c1ccccc1)[Pd](c1ccc(cc1)C(F)(F)F)(O[Si](c1ccc(cc1)OC)(C)C)[P]3(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: 9.8243 ± 0.0005 Å
• b: 11.9643 ± 0.0007 Å
• c: 20.2965 ± 0.001 Å
• α: 104.725 ± 0.003°
• β: 97.998 ± 0.003°
• γ: 97.617 ± 0.003°
• Cell volume: 2249.5 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0857
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No