di-μ-iodo-bis[1,1'-methylenebis(3,5-dimethyl-1H-pyrazole-κN2)]copper(I) | 850380-31-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: di-μ-iodo-bis[1,1'-methylenebis(3,5-dimethyl-1H-pyrazole-κN2)]copper(I)
• 英文别名: [Cu(μ-I)(bis(3,5-dimethylpyrazolyl)methane)]2；copper(1+);1-[(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole;diiodide
• CAS: 850380-31-3
• 化学式: C₂₂H₃₂Cu₂I₂N₈
• 分子量: 789.451
• InChiKey: PEUZWDKQSBITQW-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -2.36
• 重原子数：
  34
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  71.3
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  copper(l) iodide 、 1-[(3,5-二甲基吡唑-1-基)甲基]-3,5-二甲基吡唑 以 乙腈 为溶剂， 以92%的产率得到di-μ-iodo-bis[1,1'-methylenebis(3,5-dimethyl-1H-pyrazole-κN2)]copper(I)
  参考文献：
  名称：

  Di-μ-iodo-bis{[1,1′-methylenebis(3,5-dimethyl-1H-pyrazole-κN²)]copper(I)}

  摘要：

  In the title compound, [Cu2I2(C11H16N4)(2)], each of the two crystallographically equivalent Cu atoms is tetrahedrally coordinated by two N atoms from one 1,1'-methylenebis(3,5-dimethyl- 1H-pyrazole) ligand and two bridging iodide anions. The molecule has a crystallographic center of symmetry located at the mid-point of the Cu ... Cu line. One H atom of the CH2 group of the 1,1'-methylenebis( 3,5-dimethyl-1H-pyrazole) ligand interacts with an iodide ion in an adjacent molecule to afford pairwise intermolecular C - H ... I contacts, thereby forming chains of molecules running along the [101] direction.

  DOI：

  10.1107/s0108270104028379