The trimer arrangement of parallel-stacked tftib molecules found in 3-comp offers the highest energy contribution to the overall structure stability, with individual stacking energies at-42. mol -1 and -20.5 kJ mol -1 , respectively. However, the I•••π interaction in 3-comp is weaker than the corresponding interaction in (tftib)(tpss) at 33.6 kJ mol -1 (See ESI, Table ).