bis(μ-O-ethyl dithiocarbonato)-1κ-S,1:2κ2-S';2κ-S,1:2κ2-S'-bis((O-ethyl dithiocarbonato-κ2-S,S')[N,N'-bis(4-methoxyphenyl)thiourea-κ-S]cadmium(II)) | 157470-48-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: bis(μ-O-ethyl dithiocarbonato)-1κ-S,1:2κ2-S';2κ-S,1:2κ2-S'-bis((O-ethyl dithiocarbonato-κ2-S,S')[N,N'-bis(4-methoxyphenyl)thiourea-κ-S]cadmium(II))
• 英文别名: 1,3-bis(4-methoxyphenyl)thiourea;cadmium(2+);ethoxymethanedithioate
• CAS: 157470-48-9
• 化学式: C₄₂H₅₂Cd₂N₄O₈S₁₀
• 分子量: 1286.38
• InChiKey: WNZBZONNRLENRV-UHFFFAOYSA-J

计算性质

• 辛醇/水分配系数(LogP)：
  10.44
• 重原子数：
  66
• 可旋转键数：
  16
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  319
• 氢给体数：
  4
• 氢受体数：
  18

反应信息

• 作为产物：
  描述：

  sodium ethanolate 、 甲氧苯胺 、 cadmium(II) bromide 在 CS₂ 作用下， 以 乙醇 为溶剂， 生成 bis(μ-O-ethyl dithiocarbonato)-1κ-S,1:2κ2-S';2κ-S,1:2κ2-S'-bis((O-ethyl dithiocarbonato-κ2-S,S')[N,N'-bis(4-methoxyphenyl)thiourea-κ-S]cadmium(II))
  参考文献：
  名称：

  A mixed-ligand cadmium(II) complex of xanthic acid and N,N'-bis(4-methoxyphenyl)thiourea

  摘要：

  The X-ray analysis reveals that the title compound, bis(mu-O-ethyl dithiocarbonato)-1kappaS,1:2kappa2S';2kappaS,-1:2kappa2S'-bis{(O-ethyl dithiocarbonato-kappa2S,S)[N,N'-bis(4-methoxyphenyl)thiourea-kappaS]cadmium(II)}, [Cd2(C3H5OS2)4(C15H16N2O2S)2], is a dimer of distorted octahedral Cd ions each coordinated to six S atoms: one non-bridging S atom of the thiourea ligand at a distance of 2.641(1) angstrom, four non-bridging S-atoms of the chelating/chelating-bridging xanthato (O-ethyl dithiocarbonato) ligands at distances of 2.606 (2)-2.765 (1) angstrom, and one bridging S atom of the chelating-bridging xanthato ligand at a much longer distance of 2.831 (2) angstrom. The shortest metal-sulfur distances involve the S atoms of one of the chelating moieties, while the S atoms of the chelating-bridging moiety form one of the shorter and the longest '2.831 angstrom' metal-sulfur distances. The other 'short' bond is subtended to an S atom of a symmetry-related bridging-chelating ligand. Cd, S(2), S(2i) and Cd(i) are coplanar [symmetry code: (i) -x, -y, -z].

  DOI：

  10.1107/s0108270193013411