Information card for entry 4517335

Structure parameters

• Formula: C53 H76.5 F4 N0.5 O3 P2 Pd
• Calculated formula: C53 H76.5 F4 N0.5 O3 P2 Pd
• Title of publication: Development and Mechanistic Investigations of a Base-Free Suzuki‒Miyaura Cross-Coupling of α,α-Difluoroacetamides via C‒N Bond Cleavage
• Authors of publication: Reina, Antonio; Krachko, Tetiana; Onida, Killian; Bouyssi, Didier; Jeanneau, Erwann; Monteiro, Nuno; Amgoune, Abderrahmane
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 2189 - 2197
• a: 13.4397 ± 0.001 Å
• b: 18.3716 ± 0.0012 Å
• c: 21.7868 ± 0.0013 Å
• α: 81.169 ± 0.005°
• β: 89.195 ± 0.006°
• γ: 73.803 ± 0.007°
• Cell volume: 5102.3 ± 0.6 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1513
• Residual factor for significantly intense reflections: 0.0762
• Weighted residual factors for significantly intense reflections: 0.1712
• Weighted residual factors for all reflections included in the refinement: 0.2339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No