hexa-μ2-chloro-μ4-oxo-tetrakis-[(2-ethyltetrazole-κN4)copper(II)] | 791855-22-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: hexa-μ2-chloro-μ4-oxo-tetrakis-[(2-ethyltetrazole-κN4)copper(II)]
• 英文别名: tetracopper;2-ethyltetrazole;oxygen(2-);hexachloride
• CAS: 791855-22-6
• 化学式: C₁₂H₂₄Cl₆Cu₄N₁₆O
• 分子量: 875.331
• InChiKey: RZCICPQWADOBGL-UHFFFAOYSA-H

计算性质

• 辛醇/水分配系数(LogP)：
  -19.33
• 重原子数：
  39
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  175
• 氢给体数：
  0
• 氢受体数：
  19

反应信息

• 作为产物：
  描述：

  1-乙基四唑 、 copper(II) choride dihydrate 以 甲醇 为溶剂， 以15%的产率得到hexa-μ2-chloro-μ4-oxo-tetrakis-[(2-ethyltetrazole-κN4)copper(II)]
  参考文献：
  名称：

  Hexa-μ₂-chloro-μ₄-oxo-tetrakis[(2-ethyltetrazole-κN⁴)copper(II)]

  摘要：

  In the title molecular complex, [Cu4Cl6O(2-EtTz)(4)], where 2-EtTz is 2-ethyltetrazole (C3H6N4), the central O atom is located on the (4) over bar symmetry site and is tetrahedrally coordinated to four Cu atoms, with Cu - O distances of 1.8966 (4) Angstrom. A very slight distortion of Cu4O from a regular tetrahedron is observed [ two Cu - O - Cu angles are 108.76 (3)degrees and four others are 109.828 (13)degrees]. Each Cu atom is connected to three others via the Cl atoms, forming a slightly distorted Cl octahedron around the O atom, with O ... Cl distances of 2.9265 (7) Angstrom for Cl atoms lying on the twofold axis and 2.9441 (13) Angstrom for those in general positions. The Cu atom has a distorted trigonal-bipyramidal environment, with three Cl atoms in the equatorial plane, and with the N atom of the 2-ethyltetrazole ligand and the mu(4)-O atom in axial positions. The Cu atom is displaced out of the equatorial plane by ca 0.91 Angstrom towards the coordinated N atom of the 2-ethyltetrazole ligand.

  DOI：

  10.1107/s0108270104014921