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 CaC double bond of the neighboring TTF moiety exhibiting a S–p interactions within a molecular chain. The molecules are further assembled to a 2D structure by an S/S interaction (3.3441(17) A ° ). 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). q 2004 Elsevier B.V. All rights reserved.