| 442550-40-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 菲咯啉
• CAS: 442550-40-5
• 化学式: C₆H₈O₄*C₁₂H₈N₂*H₂O*Ni
• 分子量: 401.041
• InChiKey: NSNBMOQYBHBHGE-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  0.0
• 重原子数：
  26.0
• 可旋转键数：
  5.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  137.54
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  己二酸 、 nickel(II) sulfate hexahydrate 、 邻菲罗啉 、 sodium carbonate 以 甲醇 、 水 为溶剂， 生成
  参考文献：
  名称：

  Adipato-Bridged Mixed Ligand catena Complexes: ${_{\infty}^1}${[M(phen)(H2O)]L2/2} with M = NiII, CuII, ZnII; H2L = Adipic Acid

  摘要：

  Three adipato bridged mixed ligand catena complexes 1proportional to{[M(phen)(H2O)]-(C6H8O4)(2/2)} with M = Ni-II (1), Cu-II (2), Zn-II (3) were synthesized. Structure determination based on X-ray diffraction shows that they crystallize isostructurally in the monoclinic space group C2/c (no. 15) with cell dimensions of: 1 a = 22,451(4) Angstrom, b = 9.041(1) Angstrom. c = 17.440(2) Angstrom, beta = 103.41(1)degrees, U = 3443.4(9) Angstrom(3). Z = 8; 2 a = 22.479(2) Angstrom, b = 9.067(1) Angstrom, c = 17.494(3) Angstrom, beta = 103.67(1)degrees, U = 3464.6(8) Angstrom(3), Z = 8; 3 a = 22.635(3) Angstrom. b = 9.052(1) Angstrom, c = 17.571(3) Angstrom, beta = 103.24(1), U = 3504.5(9) Angstrom(3), Z = 8. The crystal structure consists of ID1proportional to[M(phen)(H2O)](C6H8O4)(2/2) zigzag chains. in which the metal atoms are all octahedrally coordinated by two N atoms of one phen ligands and four O atoms of one H2O molecule and two adipato ligands. The zigzag chains are held together by interchain pi-pi stacking interactions and interchain hydrogen bonds.

  DOI：

  10.1002/1521-3749(200205)628:4<829::aid-zaac829>3.0.co;2-a