| 157106-97-3

• CAS: 157106-97-3
• 化学式: C₁₀H₂₀IrS₃*F₆P
• 分子量: 573.651
• InChiKey: MLYPKIPXSOSGQI-UHFFFAOYSA-N

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：

  ammonium hexafluorophosphate 、 1,4,7-三硫环壬烷 、 diμ-chlorotetrakis(η2-cyclooctene)diiridium(I) 、 乙烯 以 四氢呋喃 为溶剂， 以50%的产率得到
  参考文献：
  名称：

  Organometallic macrocyclic chemistry: synthesis of cationic half-sandwich iridium(I) complexes of 1,4,7-trithiacyclononane ([9]aneS₃). Crystal structures of [Ir([9]aneS₃)(C₂H₄)₂]PF₆, [Ir([9]aneS₃)(C₈H₁₂)]PF₆and [Ir([9]aneS₃)(C₄H₆)]PF₆·0.5Et₂O

  摘要：

  Reaction of [Ir2L4Cl2] (L = C8H14 or 0.5C8H12) or [IrL4Cl] (L = C2H4 or 0.5C4H6) with 1 molar equivalent of 1,4,7-trithiacyclononane ([9]aneS3) and NH4PF6 in acetone, tetrahydrofuran or CH2Cl2 under N2 at 293 K afforded the complexes [Ir([9]aneS3)L2]PF6. The single-crystal structures of [Ir([9]aneS3)(C2H4)2]PF6 and [Ir([9]aneS3)(C8H12)]PF6 have been determined and show that the complex cations adopt distorted five-co-ordinate geometries. For [Ir([9]aneS3)(C2H4)2]PF6, Ir-S(1) 2.317(2), Ir-S(4) 2.402(2), Ir-S(7) 2.384(2), Ir-C(11) 2.173(9), Ir-C(12) 2.194(10), Ir-C(13) 2.146(8), Ir-C(14) 2.118(7), C(11)=C(12) 1.366(13) and C(13)=C(14) 1.443(11) angstrom. For [Ir([9]aneS3)(C8H12)]PF6, Ir-S(1) 2.319(5), Ir-S(4) 2.343(4), Ir-S(7) 2.419(4), Ir-C(11) 2.166(14), Ir-C(12) 2.199(14 Ir-C(15) 2.188(15), Ir-C(16) 2.141(15), C(11)=C(12) 1.411(19) and C(15)=C(16) 1.418(21) angstrom. The single-crystal structure of [Ir([9]aneS3)(C4H6)]PF6.0.5Et2O shows this complex to have a five-coordinate stereochemistry analogous to that adopted by [Fe(CO)3(C4H6)] with Ir-S(1) 2.321(2), Ir-S(4) 2.331(2), Ir-S(7) 2.325(2), Ir-C(11) 2.149(9), Ir-C(12) 2.141(9), Ir-C(13) 2.146(9), Ir-C(14) 2.115(10), C(11)=C(12) 1.433(13), C(12)-C(13) 1.381(13) and C(13)=C(14) 1.461(14) angstrom. Variable-temperature H-1 and C-13 NMR spectroscopic data on [M([9]aneS3)(C2H4)2]+ and [M([9]aneS3)(C4H6)]+ (M = Rh or Ir) are consistent with the highly electrophilic character of the cationic fragments [M([9]aneS3)]+. On the basis of J(C-H) coupling data and of an analysis of bond-length distributions and observed dihedral angles in the complex, the butadiene ligand in [Ir([9]aneS3)(C4H6)]+ is assigned as eta4 bonded but with a significant sigma2 component.

  DOI：

  10.1039/dt9940001631