1,3,5-benzenetris(1,2,3,5-dithiadiazolyl)<4,4',4''-(1,3,5-benzenetriyl)tris(1,2,3,5-dithiadiazolyl)> | 141171-70-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1,3,5-benzenetris(1,2,3,5-dithiadiazolyl)<4,4',4''-(1,3,5-benzenetriyl)tris(1,2,3,5-dithiadiazolyl)>
• 英文别名: 1,3,5-benzenetris(1,2,3,5-dithiadiazolyl)<4,4',4"-(1,3,5-benzenetriyl)tris(1,2,3,5-dithiadiazolyl)>；1,3,5-benzenetris(1,2,3,5-dithiadiazolyl)[4,4',4"-(1,3,5-benzenetriyl)tris(1,2,3,5-dithiadiazolyl)]
• CAS: 141171-70-2
• 化学式: C₉H₃N₆S₆
• 分子量: 387.559
• InChiKey: GHVLAESRFRDWQE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.41
• 重原子数：
  21.0
• 可旋转键数：
  3.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  79.38
• 氢给体数：
  0.0
• 氢受体数：
  9.0

反应信息

• 作为产物：
  描述：

  在 三苯基锑 作用下， 以 乙腈 为溶剂， 反应 48.0h， 生成 1,3,5-benzenetris(1,2,3,5-dithiadiazolyl)<4,4',4''-(1,3,5-benzenetriyl)tris(1,2,3,5-dithiadiazolyl)>
  参考文献：
  名称：

  Preparation and solid-state structural, electronic, and magnetic properties of the 1,3,5-benzene-bridged tris(1,2,3,5-dithiadiazolyl)[1,3,5-C6H3(CN2S2)3]

  摘要：

  The preparation and solid-state characterization of the trifunctional radical 1,3,5-benzenetris(1,2,3,5-dithiadiazolyl) [4,4',4''-(1,3,5-benzenetriyl)tris[1,2,3,5-dithiadiazolyl], 1,3,5-C6H3(CN2S2)3] are described. The crystals belong to the monoclinic space group P2(1)/c, with a = 6.927 (2), b = 19.798 (3), c = 19.393 (3), and beta = 99.80 (2) angstrom3. The crystal structure consists of stacks of triradicals running parallel to x. Each radical center associates with a neighboring radical, generating alternating long (mean 3.832 angstrom) and short (mean 3.117 angstrom) interradical S...S contacts along the stack; only two of the three crystallographically distinct bond alternation waves so generated are in-phase. The packing of triradical stacks produces an extensive network of close interstack S...S contacts. The compound is diamagnetic at room temperature, but paramagnetic defects begin to appear near 450 K. The room-temperature single-crystal conductivity is near 10(-7) S cm-1. Extended Huckel band structure calculations reveal a band pp of 0.8 eV.

  DOI：

  10.1021/ja00039a008