poly[[μ2-1,4-bis(imidazol-1-ylmethyl)benzene](μ2-naphthalene-1,4-dicarboxylato)zinc(II)] | 1240519-04-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: poly[[μ2-1,4-bis(imidazol-1-ylmethyl)benzene](μ2-naphthalene-1,4-dicarboxylato)zinc(II)]
• CAS: 1240519-04-3
• 化学式: C₁₂H₆O₄*C₁₄H₁₄N₄*Zn
• 分子量: 517.859
• InChiKey: NPBXOIIKAPXSDL-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  1.74
• 重原子数：
  35.0
• 可旋转键数：
  6.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  115.9
• 氢给体数：
  0.0
• 氢受体数：
  8.0

反应信息

• 作为产物：
  描述：

  1,4-萘二甲酸 、 1,4-双[(1H-咪唑-1-基)甲基]苯 、 zinc(II) chloride 在 triethylamine 作用下， 以 水 为溶剂， 以42%的产率得到poly[[μ2-1,4-bis(imidazol-1-ylmethyl)benzene](μ2-naphthalene-1,4-dicarboxylato)zinc(II)]
  参考文献：
  名称：

  A novel parallel interpenetrating two-dimensional (4,4) network: poly[[μ₂-1,4-bis(imidazol-1-ylmethyl)benzene](μ₂-naphthalene-1,4-dicarboxylato)zinc(II)]

  摘要：

  In the title coordination compound, [Zn(C12H6O4)(C14H14N4)] n, the two Zn-II centers exhibit different coordination environments. One Zn-II center is four-coordinated in a distorted tetrahedral environment surrounded by two carboxylate O atoms from two different naphthalene-1,4-dicarboxylate (1,4-ndc) anions and two N atoms from two distinct 1,4-bis(imidazol-1-ylmethyl) benzene (1,4-bix) ligands. The coordination of the second Zn-II center comprises two N atoms from two different 1,4-bix ligands and three carboxylate O atoms from two different 1,4-ndc ligands in a highly distorted square-pyramidal environment. The 1,4-bix ligand and the 1,4-ndc anion link adjacent Zn-II centers into a two-dimensional four-connected (4,4) network. The two (4,4) networks are interpenetrated in a parallel mode.

  DOI：

  10.1107/s0108270109029084