4-oxo-8-methyl-3H,4H-benzo[1,2-d:5,4-d']bis[1,2,3]dithiazol-3-yl | 1370447-46-3

• 分子结构分类: 有机化合物 - 苯类化合物
• 英文名称: 4-oxo-8-methyl-3H,4H-benzo[1,2-d:5,4-d']bis[1,2,3]dithiazol-3-yl
• CAS: 1370447-46-3
• 化学式: C₇H₃N₂OS₄
• 分子量: 259.378
• InChiKey: PQZDNMBGPCBCMT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  14
• 可旋转键数：
  0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  132
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  2,6-二硝基-4-甲基苯酚 在 盐酸 、 二氯化二硫 、 tin 、 双(四甲基环戊二烯)铁 作用下， 以 水 、 乙腈 为溶剂， 反应 2.0h， 生成 4-oxo-8-methyl-3H,4H-benzo[1,2-d:5,4-d']bis[1,2,3]dithiazol-3-yl
  参考文献：
  名称：

  A Bimodal Oxobenzene-bridged Bisdithiazolyl Radical Conductor

  摘要：

  The preparation and structural characterization of the methyl-substituted oxobenzene-bridged bisdithiazolyl radical 3b is described. Crystals of 3b belong to the monoclinic space group C2/c and contain two distinct radical environments, A and B. There are eight A radicals in the unit cell, which occupy general positions and form alternating twisted pi-stacks running parallel to the c-axis. The four B radicals also adopt an alternating pi-stack pattern, but each molecule lies on a crystallographic 2-fold rotation axis, and the overlay of neighboring radicals is centrosymmetric. Stacks of A radicals are linked by close intermolecular S center dot center dot center dot O' and S center dot center dot center dot N' contacts into ribbon-like arrays that weave along the y-direction, and the B radical stacks are located in columnar cavities generated by the out-of-register alignment of the ribbons of A radicals. Variable temperature magnetic susceptibility measurements indicate a strongly antiferromagnetically coupled system, a result in accord with DFT estimated exchange energies for intrastack radical radical interactions. Four-probe conductivity measurements indicate a conductivity sigma(300 K) = 9.0 X 10(-4) S cm(-1), with a thermal activation energy E-act = 0.13 eV.

  DOI：

  10.1021/cg300107t

文献信息

• A Bimodal Oxobenzene-bridged Bisdithiazolyl Radical Conductor
  作者：Xin Yu、Aaron Mailman、Kristina Lekin、Abdeljalil Assoud、Paul A. Dube、Richard T. Oakley

  DOI：10.1021/cg300107t

  日期：2012.5.2

  The preparation and structural characterization of the methyl-substituted oxobenzene-bridged bisdithiazolyl radical 3b is described. Crystals of 3b belong to the monoclinic space group C2/c and contain two distinct radical environments, A and B. There are eight A radicals in the unit cell, which occupy general positions and form alternating twisted pi-stacks running parallel to the c-axis. The four B radicals also adopt an alternating pi-stack pattern, but each molecule lies on a crystallographic 2-fold rotation axis, and the overlay of neighboring radicals is centrosymmetric. Stacks of A radicals are linked by close intermolecular S center dot center dot center dot O' and S center dot center dot center dot N' contacts into ribbon-like arrays that weave along the y-direction, and the B radical stacks are located in columnar cavities generated by the out-of-register alignment of the ribbons of A radicals. Variable temperature magnetic susceptibility measurements indicate a strongly antiferromagnetically coupled system, a result in accord with DFT estimated exchange energies for intrastack radical radical interactions. Four-probe conductivity measurements indicate a conductivity sigma(300 K) = 9.0 X 10(-4) S cm(-1), with a thermal activation energy E-act = 0.13 eV.