Journal
CRYSTENGCOMM
Volume 12, Issue 1, Pages 172-185Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/b911636b
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Funding
- Cambridge Commonwealth Trust
- ORS
- Cecil Renaud Trust
- Royal Society
- Natural Environment Research Council
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The crystal structures of six new partially fluorinated aryl 1,2,3,5-dithiadiazolyls [ArCNSSN](center dot) are reported [Ar 2,6-F2C6H3 (4); Ar 3,4-F2C6H3 (5); Ar 3,5-F2C6H3 (6); Ar 2,3,6-F3C6H2 (9); Ar 2,4,6-F3C6H2 (11); and Ar 3,4,5-F3C6H2 (12)] and compared with three previously reported structures in this series (Ar 2,3-F2C6H3 (1); Ar 2,5-F2C6H3 (3); Ar 2,3,4-F3C6H2 (7)]. Radical 4 is shown to be polymorphic. Molecular electrostatic potential maps have been used to rationalise these structures. These reveal that whilst single F atoms appear to have little structure-directing influence, combinations of an ortho-F on the phenyl ring and a heterocyclic ring N, or several F atoms located in mutually ortho positions with respect to each other, generate significant regions of negative charge which have a substantial structure-directing influence.
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