In our work, zinc hexahydrophthalate (HHPA-Zn) was synthesized and its beta-nucleating activity in isotactic polypropylene (iPP) was confirmed. The single crystals of HHPA-Zn were obtained for the first time, with the crystal structure analyzed. The results of differential scanning calorimeter (DSC) and wide-angle X-ray scattering (WAXS) showed that HHPA-Zn increased the crystallization temperature of iPP by 11.2 degrees C and induced considerable amount of beta-crystalline iPP (beta-iPP) with the K-beta up to 0.66. The investigations of the mechanical performance of iPP showed an increase of 193% in the impact strength with the help of HHPA-Zn. Based on the crystal structure data and the lattice matching theory, the structural matching mechanism of HHPA-Zn and iPP was proposed, and the crystallization process of iPP induced by single crystals of HHPA-Zn was observed by polarized light microscope (PLM) to support the epitaxial crystallization of beta-iPP. Flash differential scanning calorimeter (Flash DSC) was conducted to explain the formation of a bit alpha-crystalline in crystallization.