Institute for Molecular Science, Myodaiji, Okazaki 444-8585, Japan.
Molecules. 2009 Oct 23;14(10):4266-74. doi: 10.3390/molecules14104266.
The title compound, 5-(4,5-dimethylthio-1,3-dithiol-2-ylidene)-1,3-diaza-2,4,6-trithiapentalene (4,5-dimethylthio [1,2,5]thiadiazolotetrathiafulvalene, molecular formula C(8)H(6)N(2)S(7)) crystallizes in the P2(1)/n space group with one molecule in the asymmetric unit. The molecular framework is planar within 0.19 A. The molecules form a head-to-tail type of pi-stacking dimer with an interplanar distance is 3.50(1) A, where methylthio groups face away from each other. The molecules are also linked by weak intermolecular S...S heteroatom interactions [3.497(1) and 3.572(1) A] to construct a unique one-dimensional molecular tape structure.
标题化合物,5-(4,5-二甲基硫代-1,3-二硫杂-2-亚基)-1,3-二氮杂-2,4,6-三噻戊二烯(4,5-二甲基硫代[1,2,5]噻二唑并四硫富瓦烯,分子式 C(8)H(6)N(2)S(7))在 P2(1)/n 空间群中结晶,每个不对称单位中有一个分子。分子骨架在 0.19 A 内是平面的。分子形成了头对头的 π-堆积二聚体,其层间距离为 3.50(1) A,其中甲基硫代基团彼此背离。分子还通过弱的分子间 S...S 杂原子相互作用[3.497(1)和 3.572(1) A]连接,构建了独特的一维分子带结构。