Folded and open structures of a new bis-TTF derivative, as viewed from inter- and intra-molecular interactions

A dimeric TTF derivative of bis{2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-4-(methylsulfanyl)-5-(methylenesulfanyl)-1,3-dithiole} (1) was synthesized and characterized. The sulfur atom of a methylthio group interacts with CC double bond of the neighboring TTF moiety exhibiting a S-π interactions within a molecular chain. The molecules are further assembled to a 2D structure by an S⋯S interaction (3.3441(17) Å). Open and folded model for the molecular conformation is discussed based on the results measured in the solid state (crystal structure) and in solution (cyclic voltammogram).