diaquatetrakis(pyridine-2,6-dicarboxylato-κ2O2,O6)tetrakis(μ-pyridine-3,5-dicarboxylic acid-κ2N:O)-tetracopper(II) | 710299-34-6

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: diaquatetrakis(pyridine-2,6-dicarboxylato-κ2O2,O6)tetrakis(μ-pyridine-3,5-dicarboxylic acid-κ2N:O)-tetracopper(II)
• 英文别名: tetracopper;pyridine-2,6-dicarboxylate;pyridine-3,5-dicarboxylic acid;dihydrate
• CAS: 710299-34-6
• 化学式: C₅₆H₃₆Cu₄N₈O₃₄
• 分子量: 1619.12
• InChiKey: PKYYANQWQRAKDG-UHFFFAOYSA-F

计算性质

• 辛醇/水分配系数(LogP)：
  -8.51
• 重原子数：
  102
• 可旋转键数：
  8
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  725
• 氢给体数：
  10
• 氢受体数：
  42

反应信息

• 作为反应物：
  描述：

  diaquatetrakis(pyridine-2,6-dicarboxylato-κ2O2,O6)tetrakis(μ-pyridine-3,5-dicarboxylic acid-κ2N:O)-tetracopper(II) 、 氧气 以 neat (no solvent, solid phase) 为溶剂， 生成 copper(II) oxide
  参考文献：
  名称：

  Diaquatetrakis(pyridine-2,6-dicarboxylato-κ²O²,O⁶)tetrakis(μ-pyridine-3,5-dicarboxylic acid-κ²N:O)tetracopper(II): a copper complex with tetrameric molecular units

  摘要：

  Crystals of the title tetramer, [Cu-4(C7H3NO4)(4)(C7H5NO4)(4)(H2O)(2)], were synthesized hydrothermally at 433 K. The triclinic structure consists of tetrameric molecular species, which interact via strong hydrogen bonds. The Cu-II ions are distributed equally between one square-pyramidal site and one octahedral site distorted by the Jahn-Teller effect. This coordination complex exhibits the peculiarity of having Cu-II ions linked to both the 2,6- and the 3,5-isomers of pyridinedicarboxylic acid.

  DOI：

  10.1107/s0108270104001027
• 作为产物：
  描述：

  吡啶-2,6-二甲酸 、 3,5-吡啶二甲酸 、 copper(II) choride dihydrate 、 水 以 水 为溶剂， 生成 diaquatetrakis(pyridine-2,6-dicarboxylato-κ2O2,O6)tetrakis(μ-pyridine-3,5-dicarboxylic acid-κ2N:O)-tetracopper(II)
  参考文献：
  名称：

  Diaquatetrakis(pyridine-2,6-dicarboxylato-κ²O²,O⁶)tetrakis(μ-pyridine-3,5-dicarboxylic acid-κ²N:O)tetracopper(II): a copper complex with tetrameric molecular units

  摘要：

  Crystals of the title tetramer, [Cu-4(C7H3NO4)(4)(C7H5NO4)(4)(H2O)(2)], were synthesized hydrothermally at 433 K. The triclinic structure consists of tetrameric molecular species, which interact via strong hydrogen bonds. The Cu-II ions are distributed equally between one square-pyramidal site and one octahedral site distorted by the Jahn-Teller effect. This coordination complex exhibits the peculiarity of having Cu-II ions linked to both the 2,6- and the 3,5-isomers of pyridinedicarboxylic acid.

  DOI：

  10.1107/s0108270104001027