[4'-(4-bromophenyl)-2,2':6',2''-terpyridine]chlorido(trifluoromethanesulfonato)copper(II) | 1310352-46-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: [4'-(4-bromophenyl)-2,2':6',2''-terpyridine]chlorido(trifluoromethanesulfonato)copper(II)
• 英文别名: copper;4-(4-bromophenyl)-2,6-dipyridin-2-ylpyridine;trifluoromethanesulfonate;chloride
• CAS: 1310352-46-5
• 化学式: C₂₂H₁₄BrClCuF₃N₃O₃S
• 分子量: 636.336
• InChiKey: NFFYAZXUWSZXQR-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  2.69
• 重原子数：
  35
• 可旋转键数：
  1
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  104
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  氯仿 、 copper(II) bis(trifluoromethanesulfonate) 、 4'-(4-溴苯基)-α,α',α''-三吡啶 以 氯仿 、 乙腈 为溶剂， 以45%的产率得到[4'-(4-bromophenyl)-2,2':6',2''-terpyridine]chlorido(trifluoromethanesulfonato)copper(II)
  参考文献：
  名称：

  Supramolecular interactions in a copper(II) 4′-(4-bromophenyl)-2,2′:6′,2′′-terpyridine complex

  摘要：

  The title compound, [4'-(4-bromophenyl)-2,2':6',2''-terpyridine]chlorido(trifluoromethanesulfonato)copper(II), [Cu(CF3O3S)Cl(C21H14BrN3)], is a new copper complex containing a polypyridyl-based ligand. The CuII centre is five-coordinated in a square-pyramidal manner by one substituted 2,2':6',2''-terpyridine ligand, one chloride ligand and a coordinated trifluoromethanesulfonate anion. The Cu-N bond lengths differ by 0.1 A for the peripheral and central pyridine rings [2.032 (2) (mean) and 1.9345 (15) A, respectively]. The presence of the trifluoromethanesulfonate anion coordinated to the metal centre allows Br...F halogen-halogen interactions, giving rise to the formation of a dimer about an inversion centre. This work also demonstrates that the rigidity of the ligand allows the formation of other types of nonclassical interactions (C-H...Cl and C-H...O), yielding a three-dimensional network.

  DOI：

  10.1107/s0108270111004641