Information card for entry 4514696

Structure parameters

• Formula: C58 H84 F7 N2 O4 P Pd S
• Calculated formula: C58 H84 F7 N2 O4 P Pd S
• Title of publication: Pd-Catalyzed C‒N Coupling Reactions Facilitated by Organic Bases: Mechanistic Investigation Leads to Enhanced Reactivity in the Arylation of Weakly Binding Amines
• Authors of publication: Dennis, Joseph M.; White, Nicholas A.; Liu, Richard Y.; Buchwald, Stephen L.
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 5
• Pages of publication: 3822
• a: 20.138 ± 0.002 Å
• b: 13.1828 ± 0.0013 Å
• c: 24.998 ± 0.002 Å
• α: 90°
• β: 106.912 ± 0.0016°
• γ: 90°
• Cell volume: 6349.4 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0793
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1448
• Weighted residual factors for all reflections included in the refinement: 0.1609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No