Acta Crystallographica Section B

Structural Science

Volume 60, Part 4 (August 2004)

Acta Cryst. (2004). B60, 416-423 [doi:10.1107/S0108768104010699]

Bis(1-chloro-2,2,4,4-tetramethyl-3-oxocyclobutan-1-yl)pentasulfane: an occupancy modulated structure

A. D. Rae, A. Linden, A. Majchrzak, G. Mloston and H. Heimgartner

Abstract: The title compound crystallizes in the space group P2₁/n and may be described by a partial ordering of a 1:1 disordered P2₁/a parent structure with the c axis halved. The pentasulfane chain completes a full turn of a helix, which gives molecules containing left- or right-handed helices similar spatial requirements and allows them to be interchanged. The structure can be redescribed as containing 0.732 (1) of an ordered P2₁/n structure and 0.268 (1) of a 1:1 disordered P2₁/a structure, implying that 0.134 (1) of the molecule sites contain molecules of the opposite hand to that predicted by an ordered P2₁/n structure. It is found that the average molecular position in the asymmetric unit is not the same for each component and that these structural differences must be recognized to obtain a satisfactory refinement.

Online 19 July 2004


	Structure factor file (CIF format) (319.6 kbytes) Contains datablocks IV-a, vcif WARNING: Line 0: length exceeds internal buffer size (1024) - rest discarded

	Structure factor file (CIF format) (312.7 kbytes) Contains datablocks IV-b, vcif WARNING: Line 0: length exceeds internal buffer size (1024) - rest discarded

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