Molecular origin of the non-centrosymmetric packing in an inclusion complex between p-nitroaniline and deoxycholic acid for second harmonic generation

We report a crystal structure for a supramolecular complex of deoxycholic acid and p-nitroaniline. In this complex, p-nitroaniline is included in the chiral host. We discuss the guest molecule orientations and disorder in terms of the potential non-linear activity of the noncentrosymmetric crystals.