bis(2,6-dimethyl-1H,7H-benzo[1,2-d:4,5-d']diimidazole-κN3)bis(thiocyanato-κN)cobalt(II) | 474417-57-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: bis(2,6-dimethyl-1H,7H-benzo[1,2-d:4,5-d']diimidazole-κN3)bis(thiocyanato-κN)cobalt(II)
• CAS: 474417-57-7
• 化学式: C₂₂H₂₀CoN₁₀S₂
• 分子量: 547.593
• InChiKey: QBWNGBRCBOZDPB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.43
• 重原子数：
  35
• 可旋转键数：
  0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  181
• 氢给体数：
  4
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  硫氰酸铵 、 cobalt(II) perchlorate hexahydrate 、 2,6-Dimethyl-3,5-dihydro-benzo<1,2-d:4,5-d'>diimidazol 以 乙醇 为溶剂， 以80%的产率得到bis(2,6-dimethyl-1H,7H-benzo[1,2-d:4,5-d']diimidazole-κN3)bis(thiocyanato-κN)cobalt(II)
  参考文献：
  名称：

  The mononuclear cobalt(II) complex Co^II(DMBDIZ)₂(NCS)₂, where DMBDIZ is 2,6-dimethylbenzo[1,2-d:4,5-d′]diimidazole

  摘要：

  In the title mononuclear cobalt complex, bis(2,6-dimethyl-1H,7H-benzo[1,2-d:4,5-d']diimidazole-kappaN(3))bis(thiocyanato-kappaN)cobalt(II), [Co-II (NCS)(2) (DMBDIZ)(2)] or [Co(NCS)(2) (C10H10N4)(2)], the cobalt(II) ion is coordinated to four N atoms, from two thiocyanate anions and two DMBDIZ ligands, in a distorted tetrahedral geometry. In the DMBDIZ ligand, the two imine N atoms are positioned cis with respect to one another. The crystal packing of the complex is dominated by both hydrogen bonding, involving two N-H...N and two N-H...S interactions, and aromatic pi-pi stacking.

  DOI：

  10.1107/s0108270102011423