Study of the Crystal Structure of Titanylphthalocyanine by Rietveld Analysis and Intermolecular Energy Minimization Method

Rietveld analysis and intermolecular energy minimization were used to refine the crystal structure parameters of one of the polymorphs of titanylphthalocyanine (TiOPc), which is a highly photosensitive pigment used in electrophotography. The most probable crystal structure is proposed to be a monoclinic unit cell, space group P21/c. The unit cell parameters are a=1.385 nm, b=1.392 nm, c=1.514 nm and β=120.22°. There are four molecules per unit cell.