An octupolar crystal is produced from octupolar molecules of 1,3,5-tricyano-2,4,6-tris(p-diethylaminostyryl)benzene and its structure is elucidated experimentally using the combined polarization analysis of two-photon fluorescence and second-harmonic generation (SHG). The optimal crystalline packing of the molecules in the crystal (which originates from intermolecular π–π stacking interactions)—see Figure—results in a large SHG efficiency.
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