Information card for entry 4132122

Structure parameters

• Formula: C63 H83 F7 N O4 P Pd S
• Calculated formula: C63 H83 F7 N O4 P Pd S
• Title of publication: Breaking the Base Barrier: An Electron-Deficient Palladium Catalyst Enables the Use of a Common Soluble Base in C-N Coupling.
• Authors of publication: Dennis, Joseph M.; White, Nicholas A.; Liu, Richard Y.; Buchwald, Stephen L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 13
• Pages of publication: 4721 - 4725
• a: 19.4006 ± 0.001 Å
• b: 25.4448 ± 0.0014 Å
• c: 25.5338 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12604.6 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1013
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No