Information card for entry 4025192

Structure parameters

• Chemical name: 2-tert-Butyl-3,4,5-triphenyl-6-(trifluoromethyl)pyridine
• Formula: C28 H24 F3 N
• Calculated formula: C28 H24 F3 N
• SMILES: c1(c(c(c(c(C(F)(F)F)n1)c1ccccc1)c1ccccc1)c1ccccc1)C(C)(C)C
• Title of publication: Three-Component Synthesis of Perfluoroalkyl- or Perfluoroaryl-Substituted 4-Hydroxypyridine Derivatives and Their Palladium-Catalyzed Coupling Reactions
• Authors of publication: Tilman Lechel; Jyotirmayee Dash; Paul Hommes; Dieter Lentz; Hans-Ulrich Reissig
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 726 - 732
• a: 17.002 ± 0.003 Å
• b: 17.002 ± 0.003 Å
• c: 31.216 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9024 ± 4 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0971
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1788
• Weighted residual factors for all reflections included in the refinement: 0.2104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No