[Cu4I(1-phenyl-1H-tetrazole-5-thiolate)3(1-phenyl-1H-tetrazole-5-thiol)3]4 | 1099823-74-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: [Cu4I(1-phenyl-1H-tetrazole-5-thiolate)3(1-phenyl-1H-tetrazole-5-thiol)3]4
• 英文别名: copper(1+);1-phenyltetrazole-5-thiolate;1-phenyl-2H-tetrazole-5-thione;iodide
• CAS: 1099823-74-1
• 化学式: C₄₂H₃₃Cu₄IN₂₄S₆
• 分子量: 1447.37
• InChiKey: SWUHHYQPBVJHRU-UHFFFAOYSA-J

计算性质

• 辛醇/水分配系数(LogP)：
  2.67
• 重原子数：
  77
• 可旋转键数：
  6
• 环数：
  12.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  350
• 氢给体数：
  3
• 氢受体数：
  22

反应信息

• 作为产物：
  描述：

  copper(l) iodide 、 1-苯基-5-巯基四氮唑 以 乙腈 为溶剂， 以68%的产率得到[Cu4I(1-phenyl-1H-tetrazole-5-thiolate)3(1-phenyl-1H-tetrazole-5-thiol)3]4
  参考文献：
  名称：

  A Novel Supramolecular Tetrahedron Assembled from Tetranuclear Copper(I) Cluster Molecules via Aryl Embrace Interactions

  摘要：

  An intriguing supramolecular tetrahedral aggregate [Cu4I(ptt)(3)(Hptt)(3)](4) (1; Hptt = 1-phenyl-1H-tetrazole-5-thiol) based on novel copper(I) iodide thiolate clusters in the solid state has been synthesized and characterized. Four tetra-copper(I) cluster molecules join together with the cooperation of multiple offset face-to-face pi-pi stacking (OFF) and edge-to-face C-H center dot center dot center dot pi (EF) interactions in the form of aryl embrace of a (EF)(3)(OFF)(3) motif, which leads to the formation of this tetrahedral aggregate. Furthermore, this complex exhibits a temperature-dependent green photoluminescence.

  DOI：

  10.1021/ic801972e