[Cd(2'-(1H-tetrazol-5-yl)-[1,1'-biphenyl]-4-carboxylic acid(-2H))(H2O)] | 1240486-04-7

• 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: [Cd(2'-(1H-tetrazol-5-yl)-[1,1'-biphenyl]-4-carboxylic acid(-2H))(H2O)]
• CAS: 1240486-04-7
• 化学式: C₁₄H₈N₄O₂*Cd*H₂O
• 分子量: 394.668
• InChiKey: YEWUDUJMGAAHAJ-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -0.3
• 重原子数：
  22.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  124.4
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  水 、 cadmium(II) chloride 、 2'-(2H-四唑-5-基)-4-羧酸 在 triethyl amine 作用下， 以 further solvent(s) 为溶剂， 以45%的产率得到[Cd(2'-(1H-tetrazol-5-yl)-[1,1'-biphenyl]-4-carboxylic acid(-2H))(H2O)]
  参考文献：
  名称：

  Hydrothermal synthesis, crystal structures and TGA of two metal–organic frameworks from 2′-(1H-tetrazol-5-yl)-[1,1′-biphenyl]-4-carboxylic acid

  摘要：

  Two novel coordination compounds [Zn(tbpc)](n) (1) and [Cd(tpbc)(H2O)](n) (2), where H(2)tbpc = 2'-(1H-tetrazol-5-yl)-[1,1'-biphenyl]-4-carboxylic acid, have been synthesized through hydrothermal method. In 1 and 2, the tbpc adopts different quadridentate bridging modes to connect metal (Zn/Cd) centers to form distinct two-dimensional layers, which are stacked in different sequence. The C-phenyl-H center dot center dot center dot pi interactions play a central role in packing 2D layers to form 3D structure. The preliminary investigation on the thermal stability of the complexes is presented. (C) 2010 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2010.03.074