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Journal of Materials Science, Vol.32, No.20, 5561-5568, 1997
Diffraction Studies on Metal-Free Phthalocyanines (Beta-H2Pc and X-H2Pc)
The crystal structure of the beta-polymorph of metal free phthalocyanine (beta-H2Pc) was redetermined from single crystals to obtain precise placements of the hydrogen atoms and a precise model for the X-polymorph (X-H2Pc) for which only limited data from different diffraction techniques are available. Partial occupancy for the hydrogens fixed to the nitrogens in the inner ring was found leading to a highly symmetric phthalocyanine molecule. Careful evaluation of X-ray, electron and neutron diffraction data for X-H(2)Pe results in an orthorhombic unit cell with a = 2.10 nm, b = 0.491 nm, c = 2.31 nm, space group Pna2(1) containing four molecules in contrast to a recent determination of Oka and Okada who proposed a monoclinic unit cell with two molecules. As expected the phthalocyanine molecules pack in stacks. The overlap of molecules within one stack matches the current ideas for photosensitive phthalocyanine pigments.
Keywords:CRYSTAL-STRUCTURE;RIETVELD ANALYSIS