Acta Crystallographica Section B

Structural Science

Volume 68, Part 6 (December 2012)

research papers

Acta Cryst. (2012). B68, 661-666 [ doi:10.1107/S0108768112036191 ]

Structures of four polymorphs of the pesticide dithianon solved from X-ray powder diffraction data

I. Halasz, R. Dinnebier, T. Chiodo and H. Saxell

Abstract: The crystal structures of four polymorphs of the pesticide dithianon (5,10-dihydro-5,10-dioxonaphtho[2,3-b]-1,4-dithiine-2,3-dicarbonitrile) have been solved from powder diffraction data and refined using the Rietveld method. Three polymorphs crystallize in non-centrosymmetric space groups. Two polymorphs have Z' > 1. The structures are assembled via interactions between carbonyl groups of quinoid fragments into layers which further interact only by weak interactions.

Keywords: polymorphism; dithianon; X-ray powder diffraction; structure solution; carbonyl interactions.


	Rietveld powder data file (CIF format) (205.9 kbytes) [ doi:10.1107/S0108768112036191/kd5066Isup2.rtv ] Contains datablock I

	Rietveld powder data file (CIF format) (174.5 kbytes) [ doi:10.1107/S0108768112036191/kd5066IIsup3.rtv ] Contains datablock II

	Rietveld powder data file (CIF format) (149.6 kbytes) [ doi:10.1107/S0108768112036191/kd5066IIIsup4.rtv ] Contains datablock III

	Rietveld powder data file (CIF format) (88.7 kbytes) [ doi:10.1107/S0108768112036191/kd5066IVsup5.rtv ] Contains datablock IV

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