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DOI: 10.1039/A702881D (Paper) Reference Section for: J. Chem. Soc., Dalton Trans., 1997, 2539-2542

Modification of molecular packing: crystal structures and magnetic properties of monomeric and dimeric difluorophenyl-1,2,3,5-dithiadiazolyl radicals

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Arthur J. Banister, Andrei S. Batsanov, Owen G. Dawe, Penelope L. Herbertson, Judith A. K. Howard, Sean Lynn, Iain May, J. Nicholas B. Smith, Jeremy M. Rawson, Toni E. Rogers, Brian K. Tanner, Guillermo Antorrena and Fernando Palacio

Abstract

Two dithiadiazolyl radicals of formula [F2C6H3[upper bond 1 start]CNSSN[upper bond 1 end]] ˙ were prepared and characterised by X-ray crystallography; in the solid state the 2′,3′-difluoro isomer forms discrete twisted dimers through a spin-paired singly occupied–singly occupied molecular orbital interaction with an intra-dimer S · · ·[hair space] [hair space]S distance of 3.020(4) Å, whereas the 2′,5′-isomer is composed of uniform stacks with unexpectedly long intra-stack S · · ·[hair space] [hair space]S contacts [3.544(3) Å].

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