首页> 美国卫生研究院文献>Acta Crystallographica Section E: Crystallographic Communications >12-Bis{4-1-(anthracen-9-ylmeth­yl)-1H-123-triazol-4-ylphen­yl}-12-bis­45-bis­(methyl­sulfan­yl)-13-dithiol-2-yl­ideneethane
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12-Bis{4-1-(anthracen-9-ylmeth­yl)-1H-123-triazol-4-ylphen­yl}-12-bis­45-bis­(methyl­sulfan­yl)-13-dithiol-2-yl­ideneethane

机译:12-双{4- 1-(蒽-9-甲基甲基)-1H-123-三唑-4-基苯基} -12-双45-双(甲基硫烷基) -13-二硫醇-2-亚烷基乙烷

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摘要

The title mol­ecule, C58H44N6S8, has point symmetry 2 (in the Schönfliess notation C 2). The related crystallographic twofold axis bis­ects the central ethane bond while it is parallel to the monoclinic unique axis of the unit cell. The dithiole=C—C=dithiole torsion angle is 103.7 (4)° and the triazole–anthracene moieties adopt a pincer-like conformation. The crystal structure features C—H⋯S and C—H⋯N contacts. The distance between the stacked anthracene fragments [centroid—centroid separations of 3.6871 (19) Å, off-set by 1.516 (3) Å and mean anthracene plane-plane separations of 3.361 (2) Å], which are parallel to (101) and (-101), indicates inter­molecular anthracene–anthracene π–π contacts. One of the terminal methyl­sulfanyl groups was modelled as being disordered with two refined orientations that converged to occupancies of 0.809 (5) and 0.191 (5).
机译:标题分子C58H44N6S8具有点对称性2(Schönfliess表示法C 2)。相关的晶体学双重轴将中心乙烷键平分,而它平行于晶胞的单斜晶唯一轴。二硫醇= CC =二硫醇的扭转角为103.7(4)°,三唑-蒽部分采用钳形构象。晶体结构具有C–H⋯S和C–H⋯N触点。堆叠的蒽片段之间的距离[质心-质心间距3.6871(19)Å,偏移1.516(3)Å和平均蒽平面间距3.361 separation(2)Å],平行于(101)和(-101)表示分子间蒽-蒽π-π接触。末端甲基­硫烷基之一被建模为无序,具有两个精确的方向,收敛到0.809(5)和0.191(5)。

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