The title compound, C20H16N6O2 was synthesized by reflux with isonicotinic hydrazide and terephthaldehyde in ethanol solvent with the acidic condition. The single-crystal X-ray structure determination of the title compound, N, N-(1,4-phenylene bis (methanylylidene) di(iso-nicotinic hydrazide), reveals that the molecule crystallizes in center of symmetry with water molecules (Dihydrated form, C20H16N6O2.2H2O) through N-H∙∙∙O and C-H∙∙∙O hydrogen bondings. Further, the crystal structure is stabilized by O-H∙∙∙O and weak C-H∙∙∙N hydrogen bondings with the formation of infinite chain and dimer. Further, surface analysis and fingerprint plot reveal that the significant hydrogen bonding such as H•••O (15.9%) and N•••H (11.4%) interactions play the most crucial role for its molecular packing.

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