| 165257-66-9

• 分子结构分类: 有机化合物 - 有机杂环化合物
• CAS: 165257-66-9；188417-16-5
• 化学式: C₁₀H₁₂NiS₈*C₁₆H₃₆N
• 分子量: 689.892
• InChiKey: BCANYGSAKGVBBY-UHFFFAOYSA-J

计算性质

• 辛醇/水分配系数(LogP)：
  9.15
• 重原子数：
  36.0
• 可旋转键数：
  12.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.85
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  在 I₂ 作用下， 以 丙酮 为溶剂， 生成
  参考文献：
  名称：

  Syntheses and properties of the neutral nickel complexes of 1,2-dithiolates MEDT and PHDT. The crystal structure of [Ni(MEDT)2]

  摘要：

  Two neutral nickel complexes of multi-sulfur 1,2-dithiolenes, [Ni(MEDT)(2)], 1 (MEDT = 5,6-dihydro-5-methyl-1,4-dithiin-2,3-dithiolate), and [Ni(PHDT)(2)], 2 (PHDT = 5,6-dihydro-5-phenyl-1,4-dithiin-2,3-dithiolate) have been prepared and characterized. The X-ray structure analysis of 1 reveals that the molecules are arranged as two different oriented ''stacks'' along the a axis. The shortest intrastack S ... S contact is 3.9312 Angstrom. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0277-5387(96)00428-7
• 作为产物：
  描述：

  nickel(II) chloride hexahydrate 、 四丁基溴化铵 、 5,6-Dihydro-5-methyl-1,3-dithiolo<4,5-b><1,4>dithiocyclohexene-2-thione 在 potassium hydroxide 作用下， 以 甲醇 、 乙醇 为溶剂， 生成
  参考文献：
  名称：

  Syntheses and properties of the nickel complexes of 1,2-dithiolates MEDT and PHDT. The crystal structure of [Bu4N][Ni(MEDT)2]

  摘要：

  The syntheses and characterizations of the nickel(III) complexes, [Bu(4)N] [Ni(MEDT)(2)] (MEDT = 5-methyl-6-hydro-1,4-dithiin-2,3-dithiolate) and [Bu(4)N] [Ni(PHDT)(2)] (PHDT = 5-phenyl-6-hydro-1,4-dithiin-2,3-dithiolate) are reported. Both complexes show characteristic IR and UV-vis absorptions of transition metal dithiolate complexes. The cyclic voltammograms contain two waves, indicating a two-step electrochemical process [ML(2)](0) = [ML(2)](1-) = [ML(2)](2-). The solid powder ESR spectra show three broad signals. The frozen glass ESR spectra yielded g value assignments of g(1) = 2.102, g(2) = 2.049 and g(3) = 2.004 for [Ni(MEDT)(2)](-) and g(1) = 2.104, g(2) = 2.048 and g(3) = 2.004 for [Ni(PHDT)(2)](-). Both complexes are semiconductors with electrical conductivities of the order of 10(-8) S cm(-1). Single-crystal structure analysis revealed that the gross geometry of the [NI(MEDT)(2)](-) anion is planar with the exception of the external unit-CH2CH(Me)-. There are two different kinds of anions. The anions form stacks along the b- and c-axes. The nearest intermolecular S-S distance is 5.104 Angstrom.

  DOI：

  10.1016/0277-5387(94)00409-8