Information card for entry 1508540

Structure parameters

• Common name: TAT001CF3
• Chemical name: TAT001CF3
• Formula: C21 H26 F3 N O
• Calculated formula: C21 H26 F3 N O
• Title of publication: Effect of basic site substituents on concerted proton-electron transfer in hydrogen-bonded pyridyl-phenols.
• Authors of publication: Markle, Todd F.; Tronic, Tristan A.; Dipasquale, Antonio G.; Kaminsky, Werner; Mayer, James M.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2012
• Journal volume: 116
• Journal issue: 50
• Pages of publication: 12249 - 12259
• a: 14.6043 ± 0.0005 Å
• b: 22.5308 ± 0.001 Å
• c: 23.7796 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7824.6 ± 0.5 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.2265
• Residual factor for significantly intense reflections: 0.0766
• Weighted residual factors for significantly intense reflections: 0.1623
• Weighted residual factors for all reflections included in the refinement: 0.2286
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No