di-μ-chloro-bis[chloro[(3,5-dimethyl-1H-pyrazol-1-yl)methane]cadmium(II)] | 902123-19-7

• 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-chloro-bis[chloro[(3,5-dimethyl-1H-pyrazol-1-yl)methane]cadmium(II)]
• 英文别名: cadmium(2+);1-[(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole;tetrachloride
• CAS: 902123-19-7
• 化学式: C₂₂H₃₂Cd₂Cl₄N₈
• 分子量: 775.182
• InChiKey: RRGWRUCKJXFPIG-UHFFFAOYSA-J

计算性质

• 辛醇/水分配系数(LogP)：
  -8.35
• 重原子数：
  36
• 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：
  8

反应信息

• 作为产物：
  描述：

  aqueous cadmium chloride 、 1-[(3,5-二甲基吡唑-1-基)甲基]-3,5-二甲基吡唑 以 甲醇 、 水 为溶剂， 以87%的产率得到di-μ-chloro-bis[chloro[(3,5-dimethyl-1H-pyrazol-1-yl)methane]cadmium(II)]
  参考文献：
  名称：

  Dichloro[(3,5-dimethyl-1H-pyrazol-1-yl)methane]zinc(II) and di-μ-chloro-bis{chloro[(3,5-dimethyl-1H-pyrazol-1-yl)methane]cadmium(II)}

  摘要：

  The Zn atom in dichloro[(3,5-dimethyl-1H-pyrazol-1-yl)-methane]zinc(II), [ZnCl2(C11H16N4)], (I), is tetrahedrally coordinated by two N atoms from one bis(3,5-dimethylpyrazolyl)methane ligand and two terminal Cl atoms. The molecule has no crystallographic symmetry. One H atom of the CH2 group of the bis(3,5-dimethylpyrazolyl) methane ligand interacts with a Cl atom of an adjacent molecule to yield intermolecular C-H center dot center dot center dot Cl contacts, thereby forming a one-dimensional zigzag chain extending along the b axis. On the other hand, in di-mu-chloro-bis{chloro[(3,5-dimethyl-1H-pyrazol-1-yl)methane]cadmium(II)}, [Cd2Cl4(C11H16N4)(2)], (II), each of the two crystallographically equivalent Cd atoms is pentacoordinated by two N atoms from one bis(3,5-dimethylpyrazolyl)methane ligand, and by one terminal and two bridging Cl. anions. The molecule has a crystallographic centre of symmetry located at the mid-point of the Cd center dot center dot center dot Cd line. One H atom of the CH2 group of the bis(3,5-dimethylpyrazolyl)methane ligand interacts with a Cl atom of an adjacent molecule to produce pairwise intermolecular C-H center dot center dot center dot Cl contacts, thereby affording chains of molecules running along the c axis.

  DOI：

  10.1107/s0108270106001387