[Co(3,5-bis(4-pyridyl)-1H-1,2,4-triazole)(1,3-phenylenediacetate)(H2O)]n | 1146561-03-6

• 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: [Co(3,5-bis(4-pyridyl)-1H-1,2,4-triazole)(1,3-phenylenediacetate)(H2O)]n
• CAS: 1146561-03-6
• 化学式: C₁₀H₈O₄*C₁₂H₉N₅*Cu*H₂O
• 分子量: 496.969
• InChiKey: PEFKELGFWHPHRY-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -0.63
• 重原子数：
  33.0
• 可旋转键数：
  6.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  179.11
• 氢给体数：
  1.0
• 氢受体数：
  8.0

反应信息

• 作为产物：
  描述：

  托匹司他I杂质 、 copper(II) acetate monohydrate 、 1,3-苯二乙酸 以 水 为溶剂， 以57%的产率得到[Co(3,5-bis(4-pyridyl)-1H-1,2,4-triazole)(1,3-phenylenediacetate)(H2O)]n
  参考文献：
  名称：

  Construction of metal–organic frameworks with transitional metals based on the 3,5-bis(4-pyridyl)-1H-1,2,4-triazole ligand

  摘要：

  Based on the versatile ligand 3,5-bis(4-pyridyl)-1H-1,2,4-triazole (Hbpt) derived from an in situ metal/ligand reaction, a series of coordination compounds CoCl4(H(3)bpt)(H2O) (1), Cu(H(2)bpt)(2)(SO4)(2)(H2O)(6) (2), [Ag(bpt)](n) (3), [Co(Hbpt)(pa)](n) (4), [Co(Hbpt)(pda)](n) (5) and [Cu(Hbpt)(pda)(H2O)](n) (6) have been constructed (pa = phthalate, pda = 1,3-phenylenediacetate). The structures of these targeted complexes have been characterized by X-ray single-crystal diffraction techniques. Structural analysis reveals that Hbpt adopts versatile coordination modes to arrange the metal ions in O-D point, simple (4,4) layers and dinuclear core chains in 1-3, which are further extended via the benzenedicarboxylate connectors to give rise to a variety of coordination networks such as (4,4), (4(12) . 6(3)), (6(4) . 8(2)) topologies in 4-6. The supramolecular organization through hydrogen bonds is analyzed for these complexes and thermal stability of these crystalline materials has been explored by TG-DTG. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2008.12.046