aqua(dipicolinato-κ(3)O,N,O')(1H-imidazole-κN(3))(1,10-phenanthroline-N,N')manganese(II) | 1056468-71-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: aqua(dipicolinato-κ(3)O,N,O')(1H-imidazole-κN(3))(1,10-phenanthroline-N,N')manganese(II)
• 英文别名: 1H-imidazole;manganese(2+);1,10-phenanthroline;pyridine-2,6-dicarboxylate;hydrate
• CAS: 1056468-71-3
• 化学式: C₂₂H₁₇MnN₅O₅
• 分子量: 486.345
• InChiKey: OSEZIAANSUQHBQ-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  0.17
• 重原子数：
  33
• 可旋转键数：
  0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  149
• 氢给体数：
  2
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  咪唑 、 1,10-菲罗啉 、 吡啶-2,6-二甲酸 、 水 、 manganese (II) acetate tetrahydrate 在 NaOH 作用下， 以 甲醇 、 水 为溶剂， 生成 aqua(dipicolinato-κ(3)O,N,O')(1H-imidazole-κN(3))(1,10-phenanthroline-N,N')manganese(II)
  参考文献：
  名称：

  Aqua(dipicolinato-κ³O,N,O′)(1H-imidazole-κN³)(1,10-phenanthroline-N,N′)manganese(II)

  摘要：

  In the title compound, [ Mn( C7H3NO4)( C3H4N2)( C12H8N2)( H2O)], the Mn-II centre is surrounded by one bidentate phenanthroline ligand [ Mn - N = 2.383 ( 3) and 2.421 ( 3) angstrom], one tridentate dipicolinate ligand [ Mn - N = 2.300 ( 3) angstrom, and Mn - O = 2.300 ( 2) and 2.357 ( 2) angstrom], one monodentate imidazole ligand [ Mn - N = 2.238 ( 3) angstrom] and one water molecule [ Mn - O = 2.157 ( 3) angstrom]. It displays a distorted pentagonal- bipyramidal geometry, with neighbouring angles within the equatorial plane ranging from 68.05 ( 9) to 77.48 ( 10)degrees. Intermolecular O - H center dot center dot center dot O hydrogen bonds link the molecules into in nite chains. The chains are crosslinked by hydrogen bonds involving the carboxyl O atoms of the dipicolinate ligand and the protonated imidazole N atom, leading to an in nite two- dimensional network sheet packing mode. The complete solid- state structure can be described as a three- dimensional supramolecular framework, stabilized by these intermolecular hydrogen- bonding interactions and pi-pi stacking interactions involving the phenanthroline rings.

  DOI：

  10.1107/s0108270107044976