title: 4,5-Bis(furoylsulfanyl)-1,3-dithiole-2-thione.
abstract: The title compound, C13H6O4S5, possesses crystallographically imposed mirror symmetry, with the atoms of the C=S group lying on the mirror plane. It is an example of the general formula [RCO]2(dmit), where R is a furan ring and dmit is 2-thioxo-1,3-dithiole-4,5-dithiolate. The components exhibit some polarization of their molecular-electronic structure. The dmit and furan moieties exhibit a high degree of conjugation, as the introduction of C=O connecting the conjugated furan (donor) and dmit (acceptor) rings forms a good conjugated system with high delocalization. A polar three-dimensional framework is built from a combination of intermolecular contacts, namely SS interactions and C-HO hydrogen bonding. The structural characteristics lead to good second-order non-linear optical properties.
authors.affiliation: State Key Laboratory of Crystal Materials, Institute of Crystal Materials, Shandong University, Jinan 250100, People's Republic of China. xwang@icm.sdu.edu.cn
authors.forename: Xin-Qiang
authors.initials: XQ
authors.lastname: Wang
authors.forename: Wen-Tao
authors.initials: WT
authors.lastname: Yu
authors.forename: Dong
authors.initials: D
authors.lastname: Xu
authors.forename: Yan-Ling
authors.initials: YL
authors.lastname: Wang
authors.forename: Ting-Bin
authors.initials: TB
authors.lastname: Li
authors.forename: Wen-Feng
authors.initials: WF
authors.lastname: Guo