| 138736-15-9

• CAS: 138736-15-9
• 化学式: C₃₇H₄₄N₅STl
• 分子量: 795.239
• InChiKey: PKJKTJCDFITQJH-YAJYDHHFSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  fluoro-(2,3,7,8,12,13,17,18-octaethylporphyrinato) thallium(III) 在 sodium thiocyanate 作用下， 以 二氯甲烷 、 水 为溶剂， 以70%的产率得到
  参考文献：
  名称：

  Pseudohalogeno-bonding of thallium(III) porphyrins, stabilisation of isocyano bonding. Crystal structure of isocyano(5,10,15,20-tetraphenylporphyrinato)thallium(III)

  摘要：

  Thallium(III) porphyrin complexes of the type [Tl(por)X] [por = 5,10,15,20-tetraphenyl- (tpp) or 2,3,7,8,12,13,17,18-octaethyl-porphyrinate(2-) (oep); X = N3, SCN or NC] have been prepared. The stereochemistry of the metal has been established by IR and H-1 NMR spectroscopy and isocyano bonding in [Tl(tpp)(NC)] confirmed by X-ray diffraction methods using Mo-K-alpha radiation. Crystals are monoclinic, space group P2(1)/n, with a = 10.061(8), b = 16.161(12), c = 21.173(15) angstrom, beta = 90.80(6)-degrees and Z = 4; R = 0.023 and R' = 0.028 for 4833 observed reflections. The thallium atom is five-co-ordinated by the four nitrogen atoms (N(p)) of the porphyrin plane and one nitrogen atom, N(25), of the isocyano group: mean Tl-N(p) 2.222(10), Tl-N(25) 2.260(3) angstrom, N(25)-Tl-N(p) 110.4(1) Tl-N(25)-C(26) 175.3(4)-degrees.

  DOI：

  10.1039/dt9910003413