catena-poly[aquabis(benzimidazole-N(3))copper(II)-μ-adipato-O,O':O'',O'''] | 170661-91-3

• 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: catena-poly[aquabis(benzimidazole-N(3))copper(II)-μ-adipato-O,O':O'',O''']
• 英文别名: copper;1H-benzimidazole;hexanedioate;hydrate
• CAS: 170661-91-3
• 化学式: C₂₀H₂₂CuN₄O₅
• 分子量: 461.964
• InChiKey: XAPPIVDKOBNSCG-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  0.35
• 重原子数：
  30
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  139
• 氢给体数：
  3
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  copper(II) choride dihydrate 、 苯并咪唑 、 己二酸 以 水 为溶剂， 生成 catena-poly[aquabis(benzimidazole-N(3))copper(II)-μ-adipato-O,O':O'',O''']
  参考文献：
  名称：

  Heptacoordinate CuII in catena-Poly[aquabis(benzimidazole-N3)copper(II)-μ-adipato-O,O':O'',O''']

  摘要：

  The title compound, [Cu(C6H8O4)(C7H6N2)(2)(H2O)], has been synthesized and its crystal structure determined by single-crystal X-ray diffraction at room temperature. The seven-coordinate Cu-II complexes adopt a C-2 elongated tetragonal pyramidal geometry with double-capped base, The Cu atoms are located on the twofold axes and are connected by bridging tetradentate adipate ions to form polymeric chains. In the base of the coordination polyhedron, the two short Cu-N bonds are 2.007 (2) Angstrom in length and the two short Cu-O bonds are 2.010 (2) Angstrom. The length of the apical Cu-H2O bond is 2.245 (4) Angstrom; the lengths of the two long semicoordinate Cu-O bonds which complete the seven coordination, are 2.930 (2) Angstrom. The intermolecular hydrogen bonds and geometry of the carboxylate group are discussed.

  DOI：

  10.1107/s0108270195005968