trans-bis(1H-benzimidazole-2-carboxylato-κ**(2)N**(3),O)bis(ethanol-κO)cadmium(II) | 1355612-46-2

• 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: trans-bis(1H-benzimidazole-2-carboxylato-κ**(2)N**(3),O)bis(ethanol-κO)cadmium(II)
• 英文别名: trans-bis(1H-benzimidazole-2-carboxylato-kappa^2^N^3^,O)bis(ethanol-kappaO)cadmium；1H-benzimidazole-2-carboxylate;cadmium(2+);ethanol
• CAS: 1355612-46-2
• 化学式: C₂₀H₂₂CdN₄O₆
• 分子量: 526.828
• InChiKey: NABBVEFEMXREOK-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -0.15
• 重原子数：
  31
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  178
• 氢给体数：
  4
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  1H-苯并咪唑-2-甲酸 、 cadmium(II) perchlorate hexahydrate 、 乙醇 在 NaOH 作用下， 以 乙醇 、 水 为溶剂， 以56%的产率得到trans-bis(1H-benzimidazole-2-carboxylato-κ**(2)N**(3),O)bis(ethanol-κO)cadmium(II)
  参考文献：
  名称：

  Two mononuclear octahedral complexes with benzimidazole-2-carboxylate: supramolecular networks constructed by hydrogen bonds

  摘要：

  The title compounds, trans-bis(1H-benzimidazole-2-carboxylato-kappa N-2(3),O)bis(ethanol-kappa O)cadmium(II), [Cd(C8H5N2O2)(2)(C2H6O)(2)], (I), and trans-bis(1H-benzimidazole-kappa N-3)bis(1H-benzimidazole-2-carboxylato-kappa N-2(3),O)nickel(II), [Ni(C8H5N2O2)(2)(C7H6N2)(2)], (II), are hydrogen-bonded supramolecular complexes. In (I), the Cd-II ion is six-coordinated by two O atoms from two ethanol molecules, and by two O and two N atoms from two bidentate benzimidazole-2-carboxylate (HBIC) ligands, giving a distorted octahedral geometry. The combination of O-H center dot center dot center dot O and N-H center dot center dot center dot O hydrogen bonds results in two-dimensional layers parallel to the ab plane. In (II), the six-coordinated Ni II atom, which lies on an inversion centre, shows a similar distorted octahedral geometry to the Cd-II ion in (I); two benzimidazole molecules occupy the axial sites and the equatorial plane contains two chelating HBIC ligands. Pairs of N-H center dot center dot center dot O hydrogen bonds between pairs of HBIC anions connect adjacent Ni II coordination units to form a one-dimensional chain parallel to the a axis. Moreover, these one-dimensional chains are further linked via N-H center dot center dot center dot O hydrogen bonds between HBIC anions and benzimidazole molecules to generate a three-dimensional supramolecular framework. The two compounds show quite different supramolecular networks, which may be explained by the fact that different co-ligands occupy the axial sites in the coordination units.

  DOI：

  10.1107/s0108270111041837