A new potentially tridentate hydrazone ligand, 4‐biphenylcarbaldehyde isonicotinoylhydrazone (4‐bpinh), was prepared by the condensation of biphenyl‐4‐carboxaldehyde with isonicotinic acid hydrazide. Then, its nano‐sized and single crystal of zinc complex were synthesized using sonochemical and heat gradient methods, respectively. The structure of complex, [Zn(4‐bpinh)2 Br2] (1), was determined by single‐crystal X‐ray diffraction, FT‐IR, and elemental analysis, and the nano‐structure of complex was characterized by FT‐IR, XRD, and SEM. The single crystal X‐ray structure of complex showed that the metal center has a distorted tetrahedral geometry and the hydrazone ligand acts as monodentate trough the pyridyl N atom. Moreover, the analysis of crystal structures indicates the existence of intermolecular interactions such as N/C–H⋯Br/O, N/C–H⋯π, and π⋯π stacking in the stabilization of complex structure which finally led to the formation of the three‐dimensional supramolecular structure. Also, the impact of this interactions was more studied using Hirshfeld surface analysis and corresponding 2D fingerprint plots. Furthermore, the catalytic activity of 1 was studied in the selective oxidation of various sulfides to corresponding sulfoxides using hydrogen peroxide as the oxidative agent.