trans-diaquabis(5-carboxy-1H-imidazole-4-carboxylato-κ2N3,O4)cobalt(II) 4,4'-bipyridine solvate | 849367-19-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: trans-diaquabis(5-carboxy-1H-imidazole-4-carboxylato-κ2N3,O4)cobalt(II) 4,4'-bipyridine solvate
• 英文别名: 5-carboxy-1H-imidazole-4-carboxylate;cobalt(2+);4-pyridin-4-ylpyridine;dihydrate
• CAS: 849367-19-7
• 化学式: C₁₀H₈N₂*C₁₀H₁₀CoN₄O₁₀
• 分子量: 561.39
• InChiKey: KWWCWQVPWLTXCL-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -2.57
• 重原子数：
  37
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  240
• 氢给体数：
  6
• 氢受体数：
  14

反应信息

• 作为产物：
  描述：

  4,4'-联吡啶 、 cobalt(II) nitrate hexahydrate 、 咪唑-4,5-二羧酸 、 水 在 triethylamine 作用下， 以 水 为溶剂， 以59%的产率得到trans-diaquabis(5-carboxy-1H-imidazole-4-carboxylato-κ2N3,O4)cobalt(II) 4,4'-bipyridine solvate
  参考文献：
  名称：

  trans-Diaquabis(5-carboxy-1H-imidazole-4-carboxylato-κ²N³,O⁴)cobalt(II) 4,4′-bipyridine solvate

  摘要：

  In the title compound, [Co(C5H3N2O4)(2)(H2O)(2)] . C10H8N2, the Co atom is trans-coordinated by two pairs of N and O atoms from two monoanionic 4,5-dicarboxyimidazole ligands, and by two O atoms from two coordinated water molecules, in a distorted octahedral geometry. The 4,4'-bipyridine solvent molecule is not involved in coordination but is linked by an N - H ... N hydrogen bond to the neutral [Co(C5H3N2O4) (2)(H2O)(2)] molecule. Both molecules are located on inversion centers. The crystal packing is stabilized by N-H ... N and O - H ... O hydrogen bonds, which produce a three-dimensional hydrogen-bonded network. Offset pi-pi stacking interactions between the pyridine rings of adjacent 4,4'-bipyridine molecules were observed, with a face-to-face distance of 3.345 (1) Angstrom.

  DOI：

  10.1107/s0108270104024783