Structures of poly(p‐hydroxybenzoic acid) (PHBA) at ambient temperature

The molecular structure of poly (p‐hydroxybenzoic acid) (C6H4COO)x at ambient temperature was determined by x‐ray powder diffraction analysis. The diffraction pattern is explained as a mixture of two orthorhombic phases having the same space group Pbc21 with four C6H4COO chemical repeats in the unit cell and the following cell parameters: a = 7.42 Å, b = 5.70 Å, and c = 12.45 Å for phase I (ρcalc = 1.51 g cm−3); and a = 3.83 Å, b = 11.16 Å, and c = 12.56 Å for phase II (ρcalc = 1.48 g cm−3). The chain conformation is the same in both phases, involving two benzoyl rings staggered by ca. 120° along the chain. Disorder has been considered in the packing of phase I by giving equal occupancy to the two molecules oriented up or down along the c chain axis. ©1995 John Wiley & Sons, Inc. Copyright © 1995 John Wiley & Sons, Inc.