Japanese Journal of Applied Physics · 1992 · 74 citations · 10 references
Natural SciencesChemistryMaterials ScienceComputational ChemistryCrystal StructureStructural BiologyCrystal ChemistryEnergy MinimizationMolecular StructurePhotochemistryPhotochromic MaterialsPhotosynthetic PigmentsCrystal Structure RefinementMonoclinic SystemMonoclinic Unit CellsPhotosensitive MaterialsRietveld AnalysisRietveld RefinementUnit Cell DeterminationUnit Cell Parameters
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 P 2 1 / 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.
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