with one of the phenyl rings of tpss (Type 1 in Fig. ). The total energy of this interaction between tpss and pyr molecules is -29.6 kJ mol -1 , which is stronger than the I•••S interaction found in (tftib)(tpss). This explains the lack of I•••S interactions in the structure of 3-comp. Further on, the phenyl ring in tpss is involved in the second interaction with another pyr moiety (Type 2 in Fig. ) with a total interaction energy of -11.2 kJ mol -1 . The phenyl ring of tpss is therefore sandwiched between the two pyr moieties, where type 1 interaction is supported by a combination of electrostatic and dispersion forces, whereas type 2 is primarily driven by the dispersion forces associated with π-π stacking between the phenyl rings (Fig. between the cocrystals: 3-comp features a parallel stacked trimer interaction of tftib-tftib-tftib, whereas (tftib)(pyr)1/2 exhibits a trimer interaction with displaced and tilted edge-to-face stacking, and (tftib)(tpss) features a dimer configuration (Fig. ).