Information card for entry 4025618

Structure parameters

• Chemical name: 2,3,5-trifluoro-N,N-dimethyl-4-nitroaniline
• Formula: C8 H7 F3 N2 O2
• Calculated formula: C8 H7 F3 N2 O2
• SMILES: Fc1c(N(=O)=O)c(F)cc(N(C)C)c1F
• 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: 8.0491 ± 0.0004 Å
• b: 9.1029 ± 0.0004 Å
• c: 11.7075 ± 0.0005 Å
• α: 90°
• β: 94.49 ± 0.03°
• γ: 90°
• Cell volume: 855.18 ± 0.08 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• 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: 0.0866
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• 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