The molecular adduct crystals of 1,2–bis(4-pyridyl)ethane:2–nitrobenzene–1,3,5–triol were synthesized by slow evaporation solution growth method at ambient temperature. The structure of molecular adduct crystal was validated by a Single crystal X-ray diffraction study and it manifests that the adduct crystal belongs to the o triclinic system with space group P1. Computational studies were carried out to understand the nature of the crystals. The various hydrogen bonding interactions were confirmed by Hirshfeld surface analysis.

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