Crystal structures of thiazine-indigo pigments, determined from single-crystal and powder diffraction data
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Christian Buchsbaum
Abstract
The crystal structures of two polymorphs of thiazine-indigo, C16H10N2O2S2 were determined by single crystal X-ray diffraction. 7,7′-dimethyl-thiazine-indigo, 7,7′-dimethoxy-thiazine-indigo and 7-monochloro-thiazine-indigo are isostructural to β-thiazine-indigo and 7,7′-dichloro-thiazine-indigo; their structures are refined by Rietveld methods. 7-monochloro-thiazine-indigo shows a head-to-tail-disorder. 6,6′-bis(trifluoromethyl)-thiazine-indigo is not isotypic to any other thiazine-indigo compound. Polymorph screenings were performed; three of the six compounds are polymorphic. In all determined structures the molecules are essentially planar; all molecules are connected by double hydrogen bonds to form parallel chains, but there are three different arrangement of chains. The structures are compared with the chain-structures of other organic pigments like indigo, quinacridone and diketopyrrolopyrrole derivatives.
© by Oldenbourg Wissenschaftsverlag, Frankfurt am Main, Germany
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Articles in the same Issue
- Crystal structure of the ternary compound γ-Al3FeSi
- Ab initio study of the properties of CuAlSe2: A chalcopyrite compound
- Crystal structures of thiazine-indigo pigments, determined from single-crystal and powder diffraction data
- Structural characterization of arbidol®
- (2-Amidoethyl)trichlorotin(IV)complexes with amido ligands and chloride ion: supramolecular arrays from H-bonds involving the amido and chloride ions
- Crystal structures of hydrazones, 2-(1,3-benzothiazolyl)-NH—N=CH—Ar, prepared from arenealdehydes and 2-hydrazinyl-1,3-benzothiazole
- Synthesis, X-ray crystal structure and theoretical study of 4-ethyl-5-(2-thienyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione; structural comparison with its aromatic analogs
