catena-poly[[[(benzene-1,3,5-tricarboxylic acid)(1,10-phenanthroline)cadmium(II)]-μ-oxalato] 1H-benzotriazole solvate monohydrate] | 1144579-10-1

• 分子结构分类: 有机化合物 - 苯类化合物
• 英文名称: catena-poly[[[(benzene-1,3,5-tricarboxylic acid)(1,10-phenanthroline)cadmium(II)]-μ-oxalato] 1H-benzotriazole solvate monohydrate]
• CAS: 1144579-10-1
• 化学式: C₂O₄*C₆H₅N₃*C₉H₆O₆*C₁₂H₈N₂*Cd*H₂O
• 分子量: 727.923
• InChiKey: JHKRCOICTDLFIB-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  0.18
• 重原子数：
  46.0
• 可旋转键数：
  3.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  291.01
• 氢给体数：
  4.0
• 氢受体数：
  11.0

反应信息

• 作为产物：
  描述：

  草酸 、 T406石油添加剂 、 cadmium(II) nitrate tetrhydrate 、 1,10-菲罗啉 、 均苯三甲酸 以 水 为溶剂， 生成 catena-poly[[[(benzene-1,3,5-tricarboxylic acid)(1,10-phenanthroline)cadmium(II)]-μ-oxalato] 1H-benzotriazole solvate monohydrate]
  参考文献：
  名称：

  catena-Poly[[[(benzene-1,3,5-tricarboxylic acid)(1,10-phenanthroline)cadmium(II)]-μ-oxalato] 1H-benzotriazole solvate monohydrate]

  摘要：

  In the title compound, [Cd(C2O4)(C12H8N2)(C9H6O6)]center dot C6H5N3 center dot H2O, the Cd-II atom has a distorted pentagonal-bipyramidal geometry, defined by two N atoms and five O atoms from bidentate 1,10-phenanthroline ligands, oxalate ligands and benzene-1,3,5-tricarboxylic acid ligands. The oxalate ligands in the asymmetric unit possess inversion symmetry. The triazole molecule is not coordinated to the Cd atom. The structure of the title compound features a one-dimensional chain running along the crystallographic a axis, and a three-dimensional supramolecular network is formed via aromatic pi-pi interactions and hydrogen-bonding interactions.

  DOI：

  10.1107/s0108270107064578