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Crystal Growth & Design




The 4ʹ-alkoxy-tetrafluorophenyl dithiadiazolyls, ROC6F4CNSSN [R = Me (1), Et (2), nPr (3), nBu(4)] all adopt cis-oid dimers in the solid state. The methoxy derivative 1 adopts a π-stacked AA’AA’ motif whereas propoxy (3) and butoxy (4) derivatives exhibit an AA’BB’ stacking. The ethoxy derivative (2) is polymorphic. The α-phase () adopts an AA’BB’ motif comparable with 3 and 4, whereas and are reminiscent of 1 but combine a mixture of both monomers and dimers in the solid state. The structure of exhibits Z’ = 6 with two dimers and two monomers in the asymmetric unit but undergoes a thermally-induced phase transition upon cooling below -25 oC to form (Z’ = 14) with six dimers and two monomers in the asymmetric unit. The transition is associated with both rotation and translation of the dithiadiazol-yl ring. Detailed DSC and variable temperature PXRD studies coupled with SQUID magnetometry have been used to show that converts irreversibly to upon heating and that and interconvert through a reversible phase transition with a small thermal hysteresis in its magnetic response.


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Available for download on Wednesday, November 28, 2018