Information card for entry 1508542

Structure parameters

• Common name: HOARpyCF3
• Chemical name: HOARpyCF3
• Formula: C20 H24 F3 N O
• Calculated formula: C20 H24 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: 10.9713 ± 0.0006 Å
• b: 12.6281 ± 0.0007 Å
• c: 14.4453 ± 0.0011 Å
• α: 89.791 ± 0.002°
• β: 97.735 ± 0.003°
• γ: 112.271 ± 0.005°
• Cell volume: 1832.8 ± 0.2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1131
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1581
• Weighted residual factors for all reflections included in the refinement: 0.1825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No