Determination of Poly(4,4′‐diphenylsulfonyl terephthalamide) Crystalline Structure Via WAXD and Molecular Simulations

The crystal structure of poly(4,4′‐diphenylsulfonyl terephthalamide) (pt‐PSA) is studied by X‐ray diffraction and molecular simulation. Although the number of observed reflections is limited to warrant a precise determination of the unit cell structure and symmetry, a reasonable monoclinic unit cell is suggested with dimensions of a = 0.645 nm, b = 0.488 nm, c = 3.010 nm, and γ = 122.5°. A twofold molecule with two monomeric units forming a large zigzag conformation satisfies the X‐ray diffraction data. A layer structure is formed in the crystal phase, which is stabilized by the hydrogen bond between NH and CO and the parallel‐displaced π–π stacking from the distortional coplanarity of the benzene rings and amide group.