π-Halogen Interaction on the Crystalline Packing of 1,3,5-Tris(4-bromophenyl)-1,3,5-triazine-2,4,6-trione•[solvate].

• Synthesis of 1,3,5-Tris(4-bromophenyl)-1,3,5-triazin-2,4,6-trione·CHCl 3. • 3D molecular and crystal structure confirmed by single crystal X-ray diffraction and discussed. • Hirshfeld surface analyses were performed and discussed. • Halogen interaction based on the chlorine atoms of the solvent molecule. • Energy framework was carried out for better understanding of the packing and topology of the crystal structure. This paper discloses the synthesis of 1,3,5-Tris(4-bromophenyl)-1,3,5-triazin-2,4,6-trione·CHCl 3, ( Cy·CHCl 3 ). The title compound was purified by recrystallization in chloroform. Structural and crystalline analysis reveals that Cy·CHCl 3 crystallizes in the trigonal space group R3c. The high symmetry is due to the finding in the crystal of the existence of a π-halogen intermolecular interaction between the title compound and one chloroform molecule as lattice solvent, forming a honeycomb-shape pattern when the isocyanurate core centroids are joined in the packing diagram. Also, crystal structure of Cy·CHCl 3 reveals that cell packing is stabilized by hydrogen bond interactions. All interactions were verifying through Hirshfeld surface analyses.