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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.

The crystal structure of β-cyclo-dextrin, C(42)H(70)O(35)·10.41H(2)O, consists of truncated cone-shaped β-cyclo-dextrin mol-ecules that are herringbone packed. The primary hydr-oxy groups form an intra-molecular hydrogen-bonded array. The semipolar cavity of the cyclo-dextrin host is filled with water mol-ecules, which show partial occupancy and disorder.

The crystal structure of the title compound, C16H19N3, comprises neutral molecules of a dipolar Schiff base chromophore. A density functional theory (DFT) optimized structure at the B3LYP/6-31G(d) level is compared with the molecular structure in the solid state. The compound crystallizes in the noncentrosymmetric space group Pna2(1) with a herring-bone packing motif and is therefore a potential candidate for nonlinear optical effects in the bulk.