tetrakis[μ-(1-methylpyrrole-2-carboxylato)-O:O']bis[(3-methylpyridine-N)copper(II)] | 229494-93-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: tetrakis[μ-(1-methylpyrrole-2-carboxylato)-O:O']bis[(3-methylpyridine-N)copper(II)]
• 英文别名: Tetrakis(mu-1-methylpyrrole-2-carboxylato-O,O')-dipyridinecopper(II)；dicopper;3-methylpyridine;1-methylpyrrole-2-carboxylate
• CAS: 229494-93-3
• 化学式: C₃₆H₃₈Cu₂N₆O₈
• 分子量: 809.825
• InChiKey: IGBXSRPJHYGRKE-UHFFFAOYSA-J

计算性质

• 辛醇/水分配系数(LogP)：
  0.33
• 重原子数：
  52
• 可旋转键数：
  4
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  206
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  3-甲基吡啶 、 N-甲基-2-吡咯羧酸 、 dicopper(II) dihydroxide carbonate 以 甲醇 、 水 为溶剂， 生成 tetrakis[μ-(1-methylpyrrole-2-carboxylato)-O:O']bis[(3-methylpyridine-N)copper(II)]
  参考文献：
  名称：

  A monomeric and a dimeric copper(II) trigonelline adduct with chloride, and a dimeric copper(II) 1-methyl-2-pyrrolecarboxylate adduct with 3-methylpyridine

  摘要：

  In the crystal structure of trans-dichlorobis(trigonelline O,O')copper(II) (trigonelline is N-methylpyridinium-3-carboxylate), [CuCl2(C7H7NO2)(2)], (I), the monomeric Cu-II complex has a distorted octahedral coordination. In the crystal structure of tetrakis(mu-trigonelline-O:O')bis [chlorocopper(II)] dichloride octahydrate, [Cu2Cl2(C7H7NO2)(4)]Cl-2. 8H(2)O, (II), the dinuclear Cu-II complex has a slightly elongated cage structure, with a Cu ... Cu distance of 2.770(1) Angstrom. In the crystal structure of tetrakis[mu-(1-methylpyrrole-2-carboxylato)-O:O'] bis[(3-methylpyridine-N)copper(II)], [Cu-2(C6H6NO2)(4)(C6H7N)(2)], (III), the dinuclear Cu-II complex has a cage structure, with a Cu...Cu distance of 2.671(1)Angstrom. The magnetic -2J value for (III) is 343 cm(-1) (H = -2JS(1). S-2).

  DOI：

  10.1107/s0108270199001985