[1,5-bis(1-methyl-1H-imidazol-2-ylmethyl-kN(3))-1,5-diazacyclooctane-N,N']chlorocobalt(II) perchlorate | 287398-32-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: [1,5-bis(1-methyl-1H-imidazol-2-ylmethyl-kN(3))-1,5-diazacyclooctane-N,N']chlorocobalt(II) perchlorate
• 英文别名: 1,5-bis[(1-methylimidazol-2-yl)methyl]-1,5-diazocane;cobalt(2+);chloride;perchlorate
• CAS: 287398-32-7
• 化学式: C₁₆H₂₆ClCoN₆*ClO₄
• 分子量: 496.319
• InChiKey: CCKJDHQSKKHTAL-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -6.5
• 重原子数：
  29
• 可旋转键数：
  0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  116
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  cobalt(II) perchlorate hexahydrate 、 1,5-bis(1-methyl-1H-imidazol-2-ylmethyl)-1,5-diazacyclooctane dihydrochloride 在 KOH 作用下， 以 甲醇 为溶剂， 生成 [1,5-bis(1-methyl-1H-imidazol-2-ylmethyl-kN(3))-1,5-diazacyclooctane-N,N']chlorocobalt(II) perchlorate
  参考文献：
  名称：

  [1,5-Bis(1-methyl-1H-imidazol-2-ylmethyl-κN³)-1,5-diazacyclooctane-N,N′]chlorocobalt(II) perchlorate

  摘要：

  The crystal structure of the title compound, [CoCl(C16H26N6)]ClO4, consists of discrete [CoCl(C16H26N6)](+) cations and perchlorate anions. The five-coordinate Co-II atom has four nitrogen donors from the new mesocyclic ligand 1,5-bis(1-methyl-1H-imidazol-2-ylmethyl)-1,5-diazacyclooctane [Co-N 2.046 (3)-2.214 (4) Angstrom], and a chloride anion at the apical site [Co-Cl 2.3184 (13) Angstrom]. The coordination geometry of the complex is essentially square pyramidal. The mesocyclic ligand takes a boat-chair configuration and the two imidazole pendants are not coplanar. The dihedral angle between the two imidazole planes is 15.97 degrees. An H atom from the 1,5-diazacyclooctane group effectively blocks the axial coordination site opposite the Cl ligand.

  DOI：

  10.1107/s0108270100004789