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


Rae, A David; Linden, Anthony; Majchrzak, Agnieszka; Mloston, Grzegorz; Heimgartner, Heinz (2004). Bis(1-chloro-2,2,4,4-tetramethyl-3-oxocyclobutan-1-yl)pentasulfane: an occupancy modulated structure. Acta Crystallographica. Section B: Structural science, 60(Pt 4):416-423.

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 refnement.

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 refnement.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Language:English
Date:2004
Deposited On:13 Aug 2013 15:07
Last Modified:05 Apr 2016 16:54
Publisher:Wiley-Blackwell
ISSN:0108-7681
Funders:Polish State Committee for Scientifc Research (Grant No. 4-T09A 046 25)
Publisher DOI:https://doi.org/10.1107/S0108768104010699
PubMed ID:15258399

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