INSTITUTO DE QUIMICA, FISICA DE LOS MATERIALES, MEDIOAMBIENTE Y ENERGIA
Unidad Ejecutora - UE
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 Pi-Pi interactions
RAFFO, PABLO A.; FABIO D. CUKIERNIK; RICARDO F. BAGGIO
ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS
WILEY-BLACKWELL PUBLISHING, INC
Lugar: Londres; Año: 2015 vol. 71 p. 84 - 84
The title three-component cocrystal, C6F3I32C5H5NOH2O, has been prepared as a strong candidate for multiple I O interactions. Its crystal structure is compared with its 1:1 close relative, C6F3I3C5H5NO [Aakero¨ y et al. (2014a). CrystEng- 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 ? stacking of benzene rings, complemented by a number of O? H O, C?F and, fundamentally, C?I O 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.