Structural Investigations on Hydroxygallium Phthalocyanine Type V (HOGAPC V)

Hydroxygallium phthalocyanine type V (HOGaPc V) is an excellent photo generator and is applied in xerography. The material is only accessible as polycrystalline substances, and the crystal structure for an evaluation of the structure–property relationship cannot be determined from the few X-ray reflections available by powder X-ray pattern. A new method for crystal structure determination is introduced, utilizing molecular interactions. This proposed structure appears to be superior to the published one by the classical application of the Rietveld analysis. Hydrogen bonds are detected and explain the thermal stability, combined with high photosensitivity, and point towards favorable application in electrophotography. A triclinic two-molecule unit cell P-1 with a = 11.63 Å, b = 12.60 Å, c = 8.88 Å, α = 95.7°, β = 95.2°, γ = 69.1° was established close to the one verified by the Rietveld analysis. The structure obtained was successfully tested by a comparison of the observed contacts and the packing energy of known Pc single-crystal structures and by a similar X-ray residual R factor of the mostly overlapping reflections with other materials. The packing contacts of the crystal determined by the Rietveld analysis show too short contacts and too high packing energies. The molecular and crystal structure of HOGaPc V is represented and discussed.