N,N-Diethyl-N′-[(E)-4-pyridylmethyl-ene]benzene-1,4-diamine: a combined X-ray and density functional theory study.

The article analyzes the crystal structure of the organic compound N,N-Diethyl-N'-[(E)-4-pyridylmethylene]benzene-1,4-diamine supported by combined X-ray and density functional theory structure optimization. It determines the presence of neutral molecules of a dipolar Schiff base chromophore in the structure and observes the crystallization of the compound in the noncentrosymmetric space group Pna2₁. Also observed is the stacking interactions in the crystal structure leading to herring-bone packing motif.