Information card for entry 4517334

Structure parameters

• Formula: C44 H71 Cl F2 O P2 Pd
• Calculated formula: C44 H71 Cl F2 O P2 Pd
• SMILES: [Pd](Cl)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)C(=O)C(F)(F)c1ccccc1
• 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: 12.0444 ± 0.0006 Å
• b: 14.0441 ± 0.0006 Å
• c: 25.7109 ± 0.0008 Å
• α: 93.9 ± 0.003°
• β: 97.182 ± 0.004°
• γ: 92.677 ± 0.004°
• Cell volume: 4298.3 ± 0.3 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 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: 0.1141
• Residual factor for significantly intense reflections: 0.0716
• Weighted residual factors for significantly intense reflections: 0.1742
• Weighted residual factors for all reflections included in the refinement: 0.2236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No