Metathesis of 2-, 3- and 4-cyano-1-methylpyridinium iodide with KPF6 in water generated the corresponding hexafluoridophosphate salts, C7H7N2
+·PF6
−, whose crystal structures were determined. They feature a variety of weak interactions (C—H⋯F hydrogen bonds and P—F⋯π interactions). Dispersion-corrected density functional theory (DFT-D) calculations were carried out in order to elucidate some of the energetic aspects of the solid-state structures.
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