NBu4[Co(maleonitriledithiolate)2(pyridine)] | 24326-47-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: NBu4[Co(maleonitriledithiolate)2(pyridine)]
• 英文别名: cobalt(3+);(Z)-1,2-dicyanoethene-1,2-dithiolate;pyridine;tetrabutylazanium
• CAS: 24326-47-4
• 化学式: C₁₃H₅CoN₅S₄*C₁₆H₃₆N
• 分子量: 660.942
• InChiKey: GIRQDLRXRZKPOJ-DERJAXIWSA-J

计算性质

• 辛醇/水分配系数(LogP)：
  6.76
• 重原子数：
  40
• 可旋转键数：
  12
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  112
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  NBu4[Co(maleonitriledithiolate)2(pyridine)] 以 二氯甲烷 为溶剂， 生成 (pyridinium)2[(Co(maleonitriledithiolate)2)2]
  参考文献：
  名称：

  Synthesis, structure and properties of [Hpy]2[{M(mnt)2}2](M = Co or Fe, Hpy = pyridinium, mnt = maleonitriledithiolate)

  摘要：

  The compounds [Hpy](2)[{M(mnt)(2)}(2)] [M = Fe or Co, Hpy = pyridinium, mnt = maleonitriledithiolate (2,3-disulfanylmaleonitrile)] have been prepared by electrocrystallization and characterized by single-crystal X-ray diffraction, magnetic susceptibility measurements and IR and Fe-57 Mossbauer spectroscopies. The compounds are isostructural, monoclinic, space group P2(1)/n with Z = 2. They both consist in alternate packing of [{M(mnt)(2)}(2)](2-) units, with the metal in a square-pyramidal environment co-ordinated by sulfur atoms. and pyridinium cations bridged by three-centred hydrogen bonds to the mnt ligands. Iron-57 Mossbauer spectroscopy confirmed the presence of five-co-ordinate Fe-III atoms. Magnetic susceptibility measurements on the cobalt compound showed a small (approximate to 1.5 x 10(-4) emu mol(-1) at room temperature) paramagnetism, almost temperature independent below 150 K (approximate to 0.7 x 10(-4) emu mol(-1)). while the iron analogue had a strong paramagnetic contribution of antiferromagnetically coupled pairs of S=3/2 in the [{Fe(mnt)(2)}(2)](2-) units, with -2J/k(B) = 515 K. These properties are correlated to the crystal structure and compared with other [{M(mnt)(2)}(2)](2-) compounds with M = Fe or Co.

  DOI：

  10.1039/dt9940002655