Information card for entry 2016574

Structure parameters

• Chemical name: (1-Pyridinio)perfluorophenacylide
• Formula: C13 H6 F5 N O
• Calculated formula: C13 H6 F5 N O
• SMILES: Fc1c(C(=O)C=n2ccccc2)c(F)c(F)c(F)c1F
• Title of publication: (1-Pyridinio)perfluorophenacylide: a new stable pyridinium ylide in the enol form
• Authors of publication: Yamada, Shinji; Ohta, Emiko
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: o230 - o232
• a: 11.5658 ± 0.0004 Å
• b: 8.0116 ± 0.0003 Å
• c: 12.2308 ± 0.0004 Å
• α: 90°
• β: 93.453 ± 0.002°
• γ: 90°
• Cell volume: 1131.26 ± 0.07 ų
• Cell temperature: 296.1 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes