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

Abstract

Two dithiadiazolyl radicals of formula [F 2 C 6 H 3 CNSSN] ˙ 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 · · · S distance of 3.020(4) Å, whereas the 2′,5′-isomer is composed of uniform stacks with unexpectedly long intra-stack S · · · S contacts [3.544(3) Å].