X-Form metal-free phthalocyanine: crystal structure determination using a combination of high-resolution X-ray powder diffraction and molecular modelling techniques
- 1 January 1996
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Perkin Transactions 2
- No. 8,p. 1527-1528
- https://doi.org/10.1039/p29960001527
Abstract
A combination of high resolution X-ray diffraction and molecular modelling techniques have been used to determine (Rwp= 12.51%) the crystal structure of the X-form of metal-free phthalocyanine. It was found to crystallise in a bimolecular monoclinic unit cell (space group P21/a) with lattice parameters a= 10.63, b= 23.15, c= 4.89 Å, β= 95.98° in a ‘herring-bone’ molecular packing motif with a smaller angle (50°) than is found in the more stable β-polymorph (89°).Keywords
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