Figure 1.

Structures of the 16 halogen bonding acceptor molecules investigated in this work. In any structure with two or more oxygen atoms, the oxygen participating in I⋯O halogen bonding is colored in red. Below each 2D molecular structure is the COD/CSD id number for the crystal structure(s) from which the acceptor molecule was extracted or adapted. The colored dot in front of the COD/CSD id number indicates that the model crystal structure containing the present acceptor molecule associated with diiodine (I${}_2$; purple dot) or iodine monochloride (ICl; green dot) was calculated in this work.