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"The three-component cocrystal 1,3,5-tri­fluoro-2,4,6-tri­iodo­benzene-pyridine N-oxide-water (1/2/1) built up by halogen bonds, hydrogen bonds and π-π inter­actions"
P.A. Raffo, F.D. Cukiernik and R.F. Baggio
Acta Cryst. C 71(2) (2015) 84-88
The title three-component cocrystal, C6F3I3·2C5H5NO·H2O, has been prepared as a strong candidate for multiple IO inter­actions. Its crystal structure is compared with its 1:1 close relative, C6F3I3·C5H5NO [Aakeröy et al. (2014a). Cryst. Eng. Comm., 16, 28-31]. The 1,3,5-tri­fluoro-2,4,6-tri­iodo­benzene and water species both have crystallographic twofold axial symmetry. The main synthon in both structures is the π-π stacking of benzene rings, complemented by a number of O–HO, C–Fπ and, fundamentally, C–IO inter­actions. As expected, the latter are among the strongest and more directional inter­actions of the sort reported in the literature, confirming that pyridine N-oxide is an eager acceptor. On the other hand, the structure presents only two of these contacts per 1,3,5-tri­fluoro-2,4,6-tri­iodo­benzene mol­ecule instead of the expected three. Possible reasons for this limitation are analyzed.
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