bis(μ-benzene-1,2-dicarboxylato)-bis[aqua[2-(2-chloro-6-fluorophenyl)-1H-imidazo[4,5-f][1,10]phenanthroline]cadmium(II)] | 1237540-54-3

• 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(μ-benzene-1,2-dicarboxylato)-bis[aqua[2-(2-chloro-6-fluorophenyl)-1H-imidazo[4,5-f][1,10]phenanthroline]cadmium(II)]
• 英文别名: cadmium(2+);2-(2-chloro-6-fluorophenyl)-1H-imidazo[4,5-f][1,10]phenanthroline;phthalate;dihydrate
• CAS: 1237540-54-3
• 化学式: C₅₄H₃₂Cd₂Cl₂F₂N₈O₁₀
• 分子量: 1286.62
• InChiKey: GGGYXQYXWPQKFR-UHFFFAOYSA-J

计算性质

• 辛醇/水分配系数(LogP)：
  5.41
• 重原子数：
  78
• 可旋转键数：
  2
• 环数：
  12.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  271
• 氢给体数：
  4
• 氢受体数：
  18

反应信息

• 作为产物：
  描述：

  aqueous cadmium chloride 、 2-(2-chloro-6-fluorophenyl)-1H-imidazo[4,5-f][1,10]phenanthroline 、 邻苯二甲酸 在 triethylamine 作用下， 以 水 为溶剂， 以67%的产率得到bis(μ-benzene-1,2-dicarboxylato)-bis[aqua[2-(2-chloro-6-fluorophenyl)-1H-imidazo[4,5-f][1,10]phenanthroline]cadmium(II)]
  参考文献：
  名称：

  Bis(μ-benzene-1,2-dicarboxylato)bis{aqua[2-(2-chloro-6-fluorophenyl)-1H-imidazo[4,5-f][1,10]phenanthroline]cadmium(II)} and its zinc(II) analogue

  摘要：

  In the isomorphous title compounds, [Cd-2(C8H4O4)(2)(C19H10ClFN4)(2)(H2O) 2] and [Zn-2(C8H4O4)(2)(C19H10ClFN4)(2)(H2O)(2)], the Cd-II centre is seven-coordinated by two N atoms from one [2-(2-chloro-6-fluorophenyl)-1H-imidazo[4,5-f][1,10]phenanthroline (L) ligand, one water O atom and four carboxylate O atoms from two different benzene-1,2-dicarboxylate (1,2-bdc) ligands in a distorted pentagonal-bipyramidal coordination, while the Zn-II centre is six-coordinated by two N atoms from one L ligand, one water O atom and three carboxylate O atoms from two different 1,2-bdc ligands in a distorted octahedral coordination. Each pair of adjacent metal centres is bridged by two 1,2-bdc ligands to form a dimeric structure. In the dimer, each L ligand coordinates one metal centre. The dimer is centrosymmetric, with a crystallographic inversion centre midway between the two metal centres. The aromatic interactions lead the dimers to form a two-dimensional supramolecular architecture. Finally, O-H center dot center dot center dot O and N-H center dot center dot center dot O hydrogen bonds reinforce the two-dimensional structures of the two compounds.

  DOI：

  10.1107/s0108270109044886