[Cu3(1,7-dithenylidene-1,4,7-triazaheptane)2Cl6] | 170659-76-4

• 英文名称: [Cu3(1,7-dithenylidene-1,4,7-triazaheptane)2Cl6]
• CAS: 170659-76-4
• 化学式: C₂₈H₃₄Cl₆Cu₃N₆S₄
• 分子量: 986.238
• InChiKey: AMTZULWRPSJNTI-UHFFFAOYSA-H

反应信息

• 作为产物：
  描述：

  2-噻吩甲醛 、 copper(II) choride dihydrate 、 二乙烯三胺 以 甲醇 为溶剂， 生成 [Cu3(1,7-dithenylidene-1,4,7-triazaheptane)2Cl6]
  参考文献：
  名称：

  Polymeric 1,7-dithenylidene-1,4,7-triazaheptane copper(II) chloride with extended linear structure

  摘要：

  The crystal and molecular structures of [Cu-3(dienSS)(2)Cl-6] where dienSS is a Schiff base 1,7-dithenylidene-1,4,7-triazaheptane are reported. The compound is polymeric with extended linear structure; it has a trimeric repeating unit in which two edge-sharing pseudooctahedral groups [Cu(dienSS)Cl-3](-) are linked by single Cl bridges to a highly distorted tetrahedral [CuCl4](2-) group. The space group is Pbcn, Z = 4 with a = 13.979(2), b = 20.567(2), c = 12.9481(9) Angstrom , DienSS, a potentially pentadentate ligand coordinates to Cu-II as tridentate with dangling thiophene residues; it is located normal to the Cu-Cu axis with CuN = 2.026(7), 2.021 (7) and 2.024(7) A. The three CuCl bonds completing Cu(dienSS) to a pseudooctahedron differ in length and position: CuCl = 2.253(2) Angstrom is in the same plane as the three CuN; CuCl = 3.029(2) Angstrom is perpendicular to that plane and takes part in the double bridge Cu(Cl)(2)CU; CuCl = 3.133 Angstrom takes part in a single bridge with the [CuCl4](2-) group. The [CuCl4](2-) group is closer to a planar structure than to a tetrahedron: trans-ClCuCl angles are 154.0(2) and 157.2(2)degrees. The CuCl bonds are 2.286(2) Angstrom (bridging to two different six-coordinate Cu units) and 2.226(3) Angstrom (free). Both the elongated pseudooctahedra and the planar structure are due to vibronic coupling. Molecular mechanics (MM), Austin Model 1 (AM1) and extended Huckel (EH) calculations suggest that electron delocalization to the thiophene groups occurs upon coordination.

  DOI：

  10.1016/0020-1693(95)04666-w