potassium bis(dimercapto-1,3-dithiole-2-thionato)nickelate 1,4,7,10,13,16-hexaoxa-2,3:11,12-dibenzocyclooctadeca-2,11-diene propanone solvate | 392332-39-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 双噻吩和低聚噻吩
• 英文名称: potassium bis(dimercapto-1,3-dithiole-2-thionato)nickelate 1,4,7,10,13,16-hexaoxa-2,3:11,12-dibenzocyclooctadeca-2,11-diene propanone solvate
• 英文别名: potassium;2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene;nickel(3+);propan-2-one;2-sulfanylidene-1,3-dithiole-4,5-dithiolate
• CAS: 392332-39-7
• 化学式: C₂₉H₃₀KNiO₇S₁₀
• 分子量: 909.001
• InChiKey: URLBCNYBLLWCCS-UHFFFAOYSA-J

计算性质

• 辛醇/水分配系数(LogP)：
  5.25
• 重原子数：
  48
• 可旋转键数：
  0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.34
• 拓扑面积：
  242
• 氢给体数：
  0
• 氢受体数：
  17

反应信息

• 作为产物：
  描述：

  二苯并-18-冠醚-6 、 tetrabutylammonium bis(1,3-dithiole-2-thione-4,5-dithiolate)niccolate(III) 、 potassium perchlorate 以 丙酮 为溶剂， 生成 potassium bis(dimercapto-1,3-dithiole-2-thionato)nickelate 1,4,7,10,13,16-hexaoxa-2,3:11,12-dibenzocyclooctadeca-2,11-diene propanone solvate
  参考文献：
  名称：

  Potassium bis(4,5-dimercapto-1,3-dithiole-2-thionato)nickelate 1,4,7,10,13,16-hexaoxa-2,3:11,12-dibenzocyclooctadeca-2,11-diene propanone solvate

  摘要：

  In the title compound, K[Ni(C3S5)(2)]C20H24O6 .C3H6O, K+ is incorporated in the cavity of the 1,4,7,10,13,16-hexaoxa-2,3:11,12-dibenzocyclooctadeca-2,11-diene (DB18c6) molecule and is coordinated by the six DB18c6 O atoms and the propanone O atom. Two {K+ (DB18c6)[(CH3)(2) CO]} units form a dimer which is aligned in a one-dimensional manner along the a axis through a face-to-face interaction between the benzene rings of neighboring DB18c6 molecules. [Ni(dmit)(2)](-) anions are also aligned along the a axis through side-by-side S . . .S interactions.

  DOI：

  10.1107/s0108270101013713