Polymorphs of 2,4,6-tris(4-pyridyl)-1,3,5-triazine and their mechanical properties

Acta Crystallogr B Struct Sci Cryst Eng Mater. 2019 Dec 1;75(Pt 6):987-993. doi: 10.1107/S2052520619012514. Epub 2019 Nov 7.

Abstract

The second polymorph of the compound 2,4,6-tris(4-pyridyl)-1,3,5-triazine (TPT) is reported, TPT-II, which crystallizes in space group I2/a. Its higher density and more efficient space filling indicate the lower entropy of TPT-II, while its slightly lower melting point indicates its weaker intermolecular interactions. The conditions of the crystallization experiments for TPT-I and TPT-II are the dominant factors that determine the final crystalline products. The crystals of TPT-II are long needles. They exhibit bending behaviour along the crystallographic b direction when a mechanical force is imposed perpendicular to it, and regain their original shape after the external stress is removed. The elasticity of the single crystals is interpreted in terms of intermolecular interactions and an energy framework analysis.

Keywords: bending elasticity; crystal structure; elasticity; energy framework; intermolecular interactions; phase transitions; polymorphs.