[NBu4][Cu(6,7-dihydro-6-methylene-5H-1,4-dithiepine-2,3-dithiolate)2] | 165069-96-5

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: [NBu4][Cu(6,7-dihydro-6-methylene-5H-1,4-dithiepine-2,3-dithiolate)2]
• CAS: 165069-96-5
• 化学式: C₁₂H₁₂CuS₈*C₁₆H₃₆N
• 分子量: 718.77
• InChiKey: HBRIGUDYBOTBBE-UHFFFAOYSA-J

计算性质

• 辛醇/水分配系数(LogP)：
  9.49
• 重原子数：
  38.0
• 可旋转键数：
  12.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  8.0

反应信息

• 作为产物：
  描述：

  copper(II) choride dihydrate 、 四丁基溴化铵 、 sodium 、 4-Methylene-2,6,8,10-tetrathiabicyclo<5.3.0>dec-1(7)-en-9-one 在 ethanol 作用下， 以 乙醇 为溶剂， 以54%的产率得到[NBu4][Cu(6,7-dihydro-6-methylene-5H-1,4-dithiepine-2,3-dithiolate)2]
  参考文献：
  名称：

  Syntheses, characterisation and crystal structures of metal complexes of a novel 1,2-dithiolate ligand, 6,7-dihydro-6-methylene-5H-1,4-dithiepine-2,3-dithiol

  摘要：

  A series of [NR(4)] [M(dpdt)(2)] (R = Bu, M = Ni 2, Au 3 or Cu 4; R = Me, M = Ni 5; H(2)dpdt = 6,7-dihydro-6-methylene-5H-1,4-dithiepine-2,3-dithiol) complexes have been synthesized. Magnetic susceptibility measurements indicate that the gold 3 and copper 4 complexes are diamagnetic, whilst the nickel salt 2 is paramagnetic over the temperature range studied (290-22 K). The solution redox properties are consistent with a 1,2-dithiolene structure for these compounds. Single crystal X-ray analysis on compounds 2-4 revealed crystal-packing structures consisting of two crystallographically independent [M(dpdt)(2)](-) moieties possessing square-planar geometry, in which there are no intermolecular S ... S contacts shorter than the sum of the van der Waals radii (3.70 Angstrom).

  DOI：

  10.1039/dt9950001285