Zn(2,5-bis(carboxymethylmercapto)-1,3,4-thiadiazole(2-))(4,4'-bipyridine)(H2O) | 1026019-33-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: Zn(2,5-bis(carboxymethylmercapto)-1,3,4-thiadiazole(2-))(4,4'-bipyridine)(H2O)
• 英文别名: Zn(bct)(4,4'-bpy)(H2O)
• CAS: 1026019-33-9
• 化学式: C₆H₄N₂O₄S₃*C₁₀H₈N₂*H₂O*Zn
• 分子量: 503.899
• InChiKey: LBKMGBLWYNJAPL-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -0.46
• 重原子数：
  29.0
• 可旋转键数：
  7.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  163.32
• 氢给体数：
  0.0
• 氢受体数：
  11.0

反应信息

• 作为产物：
  描述：

  4,4'-联吡啶 、 zinc(II) nitrate hexahydrate 、 2,2'-[1,3,4-噻二唑-2,5-二基二(硫代)]二-乙酸 以 乙醇 、 水 为溶剂， 以24%的产率得到Zn(2,5-bis(carboxymethylmercapto)-1,3,4-thiadiazole(2-))(4,4'-bipyridine)(H2O)
  参考文献：
  名称：

  Synthesis, structures, and physical properties of metal flexible dicarboxylate frameworks with dipyridyl coligand

  摘要：

  Five new metal-organic frameworks [Zn(bct)(4,4'-bipy)] (1) (H(2)bct = 2,5-bis(carboxymethylmercapto)- 1,3,4-thiadiazole acid; 4,4'-bipy = 4,4'-bipyridine) [Cd(bct)(H2O)(4,4'-bipy)(0.5)] (2), as well as three isostructural compounds, [M(bct)(H2O)(4,4'-bipy)] [M = Zn (3), Mn (4), Co (5)], were obtained by reactions of the corresponding metal salts with a flexible dicarboxylic acid, H(2)bct and 4,4'-bipy, and their structures were determined by single-crystal X-ray diffraction. The results reveal that 1 features a two-dimensional (2-D) layer structure consisting of one-dimensional (1-D) Zn-bct chain and 4,4'-bipy, while 2 has 2-D rectangular-grid layers with the bct carboxylate groups adopting similar coordination mode in 1 but different conformations in ligating Cd(II) ions, which is inserted into 4,4'-bipy. Additionally, there exist pi-pi stacking and intermolecular hydrogen-bonding interactions in 1 and 2, respectively, forming 3-D supramolecular structures. In 3-5, undulating 2-D metal-bct layer structures are formed with another coordination mode of bet carboxylate groups, which are further extended by 4,4'-bipy into 3-D structures. The luminescence properties of 1-3 were investigated. Low-temperature magnetic data indicate weakly antiferromagnetic exchange in 4 and 5. (C) 2007 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2007.07.016