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首页> 外文期刊>Acta Crystallographica Section E: Crystallographic Communications >Synthesis, crystal structure and Hirshfeld analysis of a new crystalline modification of the radical ion salt octa­methyl­ene­tetra­thia­fulvalenium triiodide (OMTTF)I3
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Synthesis, crystal structure and Hirshfeld analysis of a new crystalline modification of the radical ion salt octa­methyl­ene­tetra­thia­fulvalenium triiodide (OMTTF)I3

机译：自由基离子盐八亚甲基四硫代富勒烯三碘化物（OMTTF）I3的新晶体修饰的合成，晶体结构和Hirshfeld分析

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The reaction between 4,5,6,7-tetra­hydro-2-(4,5,6,7-tetra­hydro-1,3-benzodi­thiol-2-yl­idene)-1,3-benzodi­thiole (common name: 4,4′,5,5′,6,6′,7,7′-octa­hydro­dibenzo­tetra­thia­fulvalene, OMTTF) and an excess of iodine in tetra­hydro­furan (THF) yielded the respective radical organic polyiodide salt, C14H16S4+·I3−. The asymmetric unit contains one and a half formula unit of both the cation and the anion, with the half-ions completed through inversion symmetry. The (OMTTF^ullet+) positive charge can be assigned by the bond distances and the planar structure of the C2S2C=CS2C2 central fragment. In the crystal, trimers of triiodide anions are connected through secondary inter­molecular I⋯I inter­actions into almost linear I93− polyanions. The non-centrosymmetric OMTTF radical cations are linked by S⋯S inter­actions into centrosymmetric dimers, while the centrosymmetric OMTTF cations remain as discrete units. The (OMTTF^ullet+) radical cations and the triiodide anions are linked by weak C—H⋯I and C—H⋯S inter­actions into a three-dimensional network. This work reports the fourth crystalline modification of the C14H16S4^ullet+·I3− salt. The three previous modifications were obtained from a mixture of aceto­nitrile and toluene [Konarev et al. (2005). Synth. Met. 151, 231–238].
机译：4,5,6,7-四氢-2-（4,5,6,7-四氢-1,3-苯并二硫醇-2-亚烷基）-1,3-苯并二硫醇之间的反应（通用名称：4,4' ，5,5'，6,6'，7,7'-八氢二苯并四硫富瓦烯（OMTTF）和过量的碘在四氢呋喃（THF）中产生相应的自由基有机聚碘盐C14H16S4 +·I3-。不对称单元包含一个阳离子和一个阴离子的半分子式单元，其中半离子通过反对称完成。可以通过键距和C2S2C = CS2C2中心片段的平面结构分配（OMTTF ^ bullet +）正电荷。在晶体中，三碘化物阴离子的三聚体通过次级分子间I⋯I相互作用连接成几乎线性的I93-多阴离子。非中心对称的OMTTF自由基阳离子通过S⋯S相互作用连接成中心对称的二聚体，而中心对称的OMTTF阳离子则保持为离散单元。 （OMTTF ^ bullet +）自由基阳离子和三碘化物阴离子通过弱C-H⋯I和C-H⋯S相互作用连接成三维网络。这项工作报告了C14H16S4 ^ bullet +·I3-盐的第四个晶体修饰。先前的三个修饰是从乙腈和甲苯的混合物中获得的[Konarev等。 （2005）。合成器。大都会151，231–238]。

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