Figure 4.

Four halogen bonded cocrystals found to be most stable with respect to their single component structures: (a) HUJNUX, tetraiodo-para-benzoquinone: tetrathiafulvalene (TTF), (b) ISIHUN, (c) DIVCUH, and (d) IBIYUP. Atoms are colored by element type: gray = carbon; white = hydrogen; blue = nitrogen; red = oxygen, light yellow = fluorine, yellow = sulfur; purple = iodine; brown = bromine. Dashed blue lines indicate halogen bonds. Cocrystal energies are given in kJ mol^–1 per molecule with respect to the single-component crystals of their components.