| 146816-05-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 氮杂环庚烷
• CAS: 146816-05-9
• 化学式: C₂₄H₄₄BrCuNPS
• 分子量: 553.11
• InChiKey: PLDOUOSUFHIQFR-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  8.79
• 重原子数：
  29.0
• 可旋转键数：
  5.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.96
• 拓扑面积：
  12.03
• 氢给体数：
  1.0
• 氢受体数：
  0.0

反应信息

• 作为产物：
  描述：

  ε-硫代己内酰胺 、 copper(I) bromide 、 三环己基膦 以 氯仿 、 乙腈 为溶剂， 生成
  参考文献：
  名称：

  Preparation and study of three-coordinate mixed ligand copper(I) compounds. Molecular and crystal structure of (tricyclohexylphosphine)(2-thioxohexamethyleneimine)copper(I) iodide

  摘要：

  A group of mixed ligand copper(I) coordination compounds with the saturated heterocyclic thione 2-thioxohexamethyleneimine (omega-thiocaprolactam, tclH) and tricyclohexylphosphine (Pcy3) is prepared and studied. The concerted steric effects of the two bulky ligands result in the formation of three-coordinate copper(I) complexes. The iodo compound is studied by single crystal X-ray diffraction and is shown to crystallize in the P2(1)/n space group. Four monomer units with no apparent close contacts between them are present in the unit cell, the dimensions of which are a = 10.306(2), b = 15.937(2), c = 16.774(2) angstrom, and beta = 100.06(1)-degrees. The compound is trigonal planar with the Cu-S, Cu-P and Cu-I bonds equal to 2.243(2), 2.241(2) and 2.564(1) angstrom respectively. A computational study is also carried out aiming at the understanding of the factors influencing planar or pyramidal conformation in three-coordinate CuLL'L" compounds.

  DOI：

  10.1016/s0020-1693(00)85353-0