Information card for entry 4025620

Structure parameters

• Chemical name: 2,4,5-trifluoro-6-nitrobiphenyl
• Formula: C12 H6 F3 N O2
• Calculated formula: C12 H6 F3 N O2
• SMILES: Fc1c(F)c(N(=O)=O)c(c(F)c1)c1ccccc1
• 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: 11.628 ± 0.0002 Å
• b: 12.1588 ± 0.0002 Å
• c: 14.4292 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2040.04 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0518
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No