Crystal structures of two thiacalix[4]arene derivatives anchoring four thiadiazole groups

Abstract

The crystal structures of two thiacalixarene derivatives anchoring thiadiazole functional groups at lower rim, C60H72O 4S12N8 (1), C64H80O 4S12N8 (2), have been determined by single crystal X-ray diffraction. The thiacalix[4]arene framework in both 1 and 2 adopts the 1,3-alternate conformation. Compound 1 forms a 1-D chain by weak hydrogen bonding (C-H···N) interactions between two thiadiazole groups in two different molecules. The chains are further connected to form a 2-D network through sulfur- sulfur (S···S) interactions. The lattice water molecules which exist as dimers by forming hydrogen bonds (O-H···O) promote a 3-D supramolecular structure through weak hydrogen bonding (O-H···S) interactions between the lattice water dimers and the 2-D networks. On the other hand, compound 2, based on dimer which is formed by weak hydrogen bonding (C-H···S) interactions, is extended to a 1-D chain through sulfur-sulfur (S···S) interactions. The dimers of lattice methanol molecules linked by hydrogen bonds (O-H···O) act as bridges to link the 1-D chains into a 2-D network through weak hydrogen bonding (C-H···N) interactions. © Indian Academy of Sciences.