[η**(6)-1-chloro-2-(pyrrolidin-1-yl)benzene](η**(5)-cyclopentadienyl)iron(II) hexafluoridophosphate | 125728-18-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯烷类
• 英文名称: [η**(6)-1-chloro-2-(pyrrolidin-1-yl)benzene](η**(5)-cyclopentadienyl)iron(II) hexafluoridophosphate
• 英文别名: 1-(2-chlorophenyl)pyrrolidine;cyclopenta-1,3-diene;iron(2+);hexafluorophosphate
• CAS: 125728-18-9
• 化学式: C₁₅H₁₇ClFeN*F₆P
• 分子量: 447.571
• InChiKey: FDTCKXLSJSFQIO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.73
• 重原子数：
  25
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  3.2
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  四氢吡咯 、 (η6-1,2-dichlorobenzene)(η5-cyclopentadienyl)iron(II) hexafluorophosphate 以 not given 为溶剂， 生成 [η**(6)-1-chloro-2-(pyrrolidin-1-yl)benzene](η**(5)-cyclopentadienyl)iron(II) hexafluoridophosphate
  参考文献：
  名称：

  [η⁶-1-Chloro-2-(pyrrolidin-1-yl)benzene](η⁵-cyclopentadienyl)iron(II) hexafluoridophosphate and (η⁵-cyclopentadienyl){2-[η⁶-2-(pyrrolidin-1-yl)phenyl]phenol}iron(II) hexafluoridophosphate

  摘要：

  In the complex salt [eta(6)-1-chloro-2-(pyrrolidin-1-yl)benzene](eta(5)-cyclopentadienyl)iron(II) hexafluoridophosphate, [Fe(C5H5)(C10H12ClN)]PF6, (I), the complexed cyclopentadienyl and benzene rings are almost parallel, with a dihedral angle between their planes of 2.3 (3)degrees. In a related complex salt, (eta 5-cyclopentadienyl){2-[eta(6)-2-(pyrrolidin-1-yl) phenyl]phenol}iron(II) hexafluoridophosphate, [Fe(C5H5)(C16H17NO)]PF6, (II), the analogous angle is 5.4 (1)degrees. In both complexes, the aromatic C atom bound to the pyrrolidine N atom is located out of the plane defined by the remaining five ring C atoms. The dihedral angles between the plane of these five ring atoms and a plane defined by the N-bound aromatic C atom and two neighboring C atoms are 9.7 (8) and 5.6 (2)degrees for (I) and (II), respectively.

  DOI：

  10.1107/s0108270111049407