bis(μ-5-carboxybenzene-1,3-dicarboxylato-κ**(2)O1:O3)bis[(2,2'-bi-1H-imidazole-κ**(2)N3,N3')zinc] | 1379052-28-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: bis(μ-5-carboxybenzene-1,3-dicarboxylato-κ**(2)O1:O3)bis[(2,2'-bi-1H-imidazole-κ**(2)N3,N3')zinc]
• 英文别名: Bis(mu-5-carboxybenzene-1,3-dicarboxylato-kappa^2^O^1^:O^3^)bis[(2,2'-bi-1H-imidazole-kappa^2^N^3^,N^3'^)zinc]；dizinc;5-carboxybenzene-1,3-dicarboxylate;2-(1H-imidazol-2-yl)-1H-imidazole
• CAS: 1379052-28-4
• 化学式: C₃₀H₂₀N₈O₁₂Zn₂
• 分子量: 815.315
• InChiKey: WDSOCVSPFFGZQR-UHFFFAOYSA-J

计算性质

• 辛醇/水分配系数(LogP)：
  -2.18
• 重原子数：
  52
• 可旋转键数：
  2
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  350
• 氢给体数：
  6
• 氢受体数：
  16

反应信息

• 作为产物：
  描述：

  联咪唑 、 zinc(II) nitrate hexahydrate 、 均苯三甲酸 以 水 为溶剂， 以63%的产率得到bis(μ-5-carboxybenzene-1,3-dicarboxylato-κ**(2)O1:O3)bis[(2,2'-bi-1H-imidazole-κ**(2)N3,N3')zinc]
  参考文献：
  名称：

  Bis(μ-5-carboxybenzene-1,3-dicarboxylato-κ²O¹:O³)bis[(2,2′-bi-1H-imidazole-κ²N³,N^3′)zinc]

  摘要：

  The title compound, [Zn-2(C9H4O6)(2)(C6H6N4)(2)], consists of two Zn-II ions, two 5-carboxybenzene-1,3-dicarboxylate (Hbtc(2-)) dianions and two 2,2'-bi-1H-imidazole (bimz) molecules. The Zn-II centre is coordinated by two carboxylate O atoms from two Hbtc(2-) ligands and by two imidazole N atoms of a bimz ligand, in a distorted tetrahedral coordination geometry. Two neighbouring Zn-II ions are bridged by a pair of Hbtc(2-) ligands, forming a discrete binuclear [Zn-2(Hbtc)(2)(bimz)(2)] structure lying across an inversion centre. Hydrogen bonds between carboxyl H atoms and carboxylate O atoms and between imidazole H atoms and carboxylate O atoms link the binuclear units. These binuclear units are further extended into a three-dimensional supramolecular structure through extensive O-H center dot center dot center dot O and N-H center dot center dot center dot O hydrogen bonds. Moreover, the three-dimensional nature of the crystal packing is reinforced by the pi-pi stacking. The title compound exhibits photoluminescence in the solid state, with an emission maximum at 415 nm.

  DOI：

  10.1107/s0108270111031349