X-form metal-free phthalocyanine: Crystal structure determination using a combination of high-resolution x-ray powder diffraction and molecular modelling techniques

Robert B. Hammond, Kevin J. Roberts, Robert Docherty, Michael Edmondson, Ray Gairns

Research output: Contribution to journalArticle

51 Citations (Scopus)

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, ß = 95.98° in a 'herring-bone' molecular packing motif with a smaller angle (50°) than is found in the more stable ß-polymorph (89°).

Original languageEnglish
Pages (from-to)1527-1528
Number of pages2
JournalJournal of the Chemical Society, Perkin Transactions 2
Volume8
Publication statusPublished - Aug 1996

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