fac-IrH3(PPh2Me)3*MeOH | 152595-02-3

• 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: fac-IrH3(PPh2Me)3*MeOH
• CAS: 152595-02-3
• 化学式: CH₄O*C₃₉H₄₂IrP₃
• 分子量: 827.946
• InChiKey: QZCOXDQFSHIGHH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.05
• 重原子数：
  45.0
• 可旋转键数：
  9.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  20.23
• 氢给体数：
  1.0
• 氢受体数：
  1.0

反应信息

• 作为产物：
  描述：

  IrCl3(PPh2Me)3 、 lithium aluminium tetrahydride 在 i-PrOH 作用下， 以 四氢呋喃 为溶剂， 生成 fac-IrH3(PPh2Me)3*MeOH
  参考文献：
  名称：

  Neutron diffraction study of fac-[IrH₃(PPh₂Me)₃]·MeOH

  摘要：

  The structure of the methanol solvate of the facial isomer of [IrH3(PPh2Me)3] has been analysed by neutron diffraction. Data were obtained at 55 +/- 0.1 K using a single crystal of volume 17.6 mm3 and the structure refined to final agreement factors of R(F2) = 0.053 and R'(F2) = 0.064 for 1615 reflections. The Ir atom is situated on a three-fold rotation axis. Distances and angles correspond well to those expected for a complex with normal terminal H atoms: Ir-H 1.627(4). Ir-P 2.314(2) angstrom; H-Ir-H 83.4(2), P-Ir-P 98.6(l), and H-Ir-P 88.5(2). 169.1 (2)-degrees. As expected, the overall geometry of the complex is distorted octahedral, with the hydrogen ligands compressed together by the steric bulk of the phosphines, as evidenced by the H-Ir-H (< 90-degrees) and P-Ir-P (> 90-degrees) angles. The compound crystallizes in the rhombohedral space group R3, with a = 10.367(1) angstrom and alpha = 108.19(6)-degrees at T = 55 +/- 0.1 K.

  DOI：

  10.1039/dt9930003359