Information card for entry 8102128

Structure parameters

• Chemical name: 1-(6-(1-(perfluorophenylimino)ethyl)pyridin-2-yl)ethanone
• Formula: C15 H9 F5 N2 O
• Calculated formula: C15 H9 F5 N2 O
• SMILES: O=C(c1nc(ccc1)C(=N\c1c(F)c(F)c(F)c(F)c1F)\C)C
• Title of publication: Crystal structure of 1-(6-(1-(perfluorophenylimino)ethyl)pyridin-2- yl)ethanone, C~15~H~9~F~5~N~2~O
• Authors of publication: Xie, Guang-Yong; Liao, Gui-Ying
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2007
• Journal volume: 222
• Journal issue: 3
• Pages of publication: 229 - 230
• a: 10.4864 ± 0.0017 Å
• b: 10.5097 ± 0.0016 Å
• c: 12.912 ± 0.002 Å
• α: 90°
• β: 94.561 ± 0.003°
• γ: 90°
• Cell volume: 1418.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1084
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 0.783
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No