Information card for entry 4025615

Structure parameters

• Chemical name: trans-fluoro-(2-nitro-3,4,5,6-tetrafluorophenyl)-bis(triphenylphosphino)- palladium(ii)
• Formula: C42 H30 F5 N O2 P2 Pd
• Calculated formula: C42 H30 F5 N O2 P2 Pd
• Title of publication: Palladium-Catalyzed C-F Activation of Polyfluoronitrobenzene Derivatives in Suzuki-Miyaura Coupling Reactions
• Authors of publication: Matthew R. Cargill; Graham Sandford; Andrezj J. Tadeusiak; Dmitrii S. Yufit; Judith A. K. Howard; Pinar Kilickiran; Gabrielle Nelles
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 5860 - 5866
• a: 12.9604 ± 0.0004 Å
• b: 13.9264 ± 0.0003 Å
• c: 20.6986 ± 0.0005 Å
• α: 90°
• β: 105.49 ± 0.01°
• γ: 90°
• Cell volume: 3600.2 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No