X-Form Metal-Free Phthalocyanine: Crystal Structure Determination Using aCombination of High-Resolution X-ray Powder Diffraction and Molecular Modelling Techniques

摘要

A combination of high resolution X-ray diffraction and molecular modellingtechniques have been used to determine (Rwp = 12.51%) the crystal structure of the X-form of Metal-free phthalocyanine. It was found to crystallize in a biomolecular monoclinic unit cell (space group P21la) with parameters a=10.63, b=23.15, c=4.89 Angstroms, Beta=95.98 degrees in a 'herring-bone' molecular packing motif with a smaller angle (50 degrees) than is found in the more stable Beta-polymorph (89 degrees).