| 164222-36-0

• CAS: 164222-36-0
• 化学式: C₄₆H₃₈Fe₂O₄P₂
• 分子量: 828.447
• InChiKey: XGLKJSXCNHIQNL-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：

  hexacarbonyl-μ-{(1,2,2α-η3:3,3α,4-η3)-2,3-bis(methylene)-1,4-butadienyl}-diiron 、 三苯基膦 以 苯 为溶剂， 生成
  参考文献：
  名称：

  Structure of (2,2'-Biallylene)hexacarbonyldiiron

  摘要：

  The crystal structures of the title compound [C12H8Fe2O6, orthorhombic, Iba2 (No. 45), a = 22.762(15) Angstrom, b = 12.229(11) Angstrom, c = 9.615(8) Angstrom, Z = 8] and its triphenylphosphine substitution product [C29H13Fe2O5P, triclinic, P $($) over bar$$ 1 (No. 2), a = 10.7506(20) Angstrom, b = 13.3657(23) Angstrom, c = 9.5827(16) Angstrom, alpha = 92.803(11), beta = 94.022(11), gamma = 73.444(14)degrees, Z = 2] are reported. They show systematic deviations from C-2v symmetry, with the biallylene ligand being nonplanar due to pyramidalization and internal rotation about its central C-C bond; also, the Fe-Fe and central C-C axes are not parallel, being twisted by 11 degrees relative to each other. Low-temperature NMR studies at -95 degrees indicate similar distortions in solution, with very low activation energy for interconversion of equivalent lower-symmetry forms. In the crystal structures, these distortions of the biallylene ligand are accompanied by relief of eclipsing interactions among the equatorial carbonyl ligands of the Fe-2(CO)(5)L fragment. Pyramidalization is found in all published (2,2'-biallylene)diiron structures, but the twisting and rotation are not, consistent with the small energy change which accompanies these latter deformations.

  DOI：

  10.1021/om00004a062