The effect of fluorinated aryl substituents on the crystal structures of 1,2,3,5-dithiadiazolyl radicals
Clarke, C. S., Haynes, D. A., Smith, J. N. B., Batsanov, A. S., Howard, J. A. K., Pascu, S. I. and Rawson, J. M., 2010. The effect of fluorinated aryl substituents on the crystal structures of 1,2,3,5-dithiadiazolyl radicals. CrystEngComm, 12 (1), pp. 172-185.
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The crystal structures of six new partially fluorinated aryl 1,2,3,5-dithiadiazolyls [ArCNSSN]˙ 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.
|Creators||Clarke, C. S., Haynes, D. A., Smith, J. N. B., Batsanov, A. S., Howard, J. A. K., Pascu, S. I. and Rawson, J. M.|
|Departments||Faculty of Science > Chemistry|
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