trans-diaquabis(6-hydroxypicolinato-κ2-N,O(2))copper(II) | 1150659-91-8

• 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: trans-diaquabis(6-hydroxypicolinato-κ2-N,O(2))copper(II)
• 英文别名: [Cu(6-hydroxypicolinic acid)₂(H₂O)₂]；[Cu(6-OHpic)₂(H₂O)₂]；[Cu(6-hydroxypicolinate)2(H2O)2]；trans-Diaquabis(6-hydroxypicolinato-kappa^2^N,O^2^)copper(II)；copper;6-hydroxypyridine-2-carboxylate;dihydrate
• CAS: 1150659-91-8；853053-62-0
• 化学式: C₁₂H₁₂CuN₂O₈
• 分子量: 375.782
• InChiKey: TWUQAGNJMUJXTB-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -3.35
• 重原子数：
  23
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  149
• 氢给体数：
  4
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  3-甲基吡啶 、 trans-diaquabis(6-hydroxypicolinato-κ2-N,O(2))copper(II) 反应 240.0h， 以48%的产率得到[Cu(6-hydroxypicolinic acid)₂(3-picoline)₂]
  参考文献：
  名称：

  Synthesis and Characterization of a Copper(II) Complex with 6-Hydroxypicolinic Acid and 3-Picoline

  摘要：

  A copper(II) complex with 6-hydroxypicolinic acid (6-OHpicH) and 3-picoline (3-pic), [Cu(6-OHpic)(2)(3-pic)(2)] (1), was prepared by recrystallization of [Cu(6-OHpic)(2)(H2O)(2)] from 3-picoline and characterized by IR spectroscopy and thermal methods (TGA/DTA and DSC). The molecular and crystal structure of 1 was determined by single-crystal X-ray structural analysis. The copper(II) ion in 1 has a tetragonally compressed octahedral coordination environment, achieved by two N,O-bidentate 6-hydroxypicolinate ligands and by two 3-picoline molecules in trans positions. The crystal structure of 1 exhibits one strong intermolecular O-H center dot center dot center dot O hydrogen bond, one weak intermolecular C-H center dot center dot center dot O hydrogen bond and one C-H center dot center dot center dot pi interaction. Molecules of 1 are assembled into a 2D network in the (1 0 -1) plane, giving rise to C-1(1)(8) graph-set motif. These 2D networks are further assembled into 3D architecture only by weak Van der Waals interactions. A thermogravimetric study showed the initial loss of two coordinated 3-picoline molecules in 1, followed by a complete decomposition of the compound. (doi: 10.5562/cca2119)

  DOI：

  10.5562/cca2119
• 作为产物：
  描述：

  6-羟基吡啶-2-羧酸 、 copper(ll) sulfate pentahydrate 以 水 为溶剂， 生成 trans-diaquabis(6-hydroxypicolinato-κ2-N,O(2))copper(II)
  参考文献：
  名称：

  Synthesis and Characterization of a Copper(II) Complex with 6-Hydroxypicolinic Acid and 3-Picoline

  摘要：

  A copper(II) complex with 6-hydroxypicolinic acid (6-OHpicH) and 3-picoline (3-pic), [Cu(6-OHpic)(2)(3-pic)(2)] (1), was prepared by recrystallization of [Cu(6-OHpic)(2)(H2O)(2)] from 3-picoline and characterized by IR spectroscopy and thermal methods (TGA/DTA and DSC). The molecular and crystal structure of 1 was determined by single-crystal X-ray structural analysis. The copper(II) ion in 1 has a tetragonally compressed octahedral coordination environment, achieved by two N,O-bidentate 6-hydroxypicolinate ligands and by two 3-picoline molecules in trans positions. The crystal structure of 1 exhibits one strong intermolecular O-H center dot center dot center dot O hydrogen bond, one weak intermolecular C-H center dot center dot center dot O hydrogen bond and one C-H center dot center dot center dot pi interaction. Molecules of 1 are assembled into a 2D network in the (1 0 -1) plane, giving rise to C-1(1)(8) graph-set motif. These 2D networks are further assembled into 3D architecture only by weak Van der Waals interactions. A thermogravimetric study showed the initial loss of two coordinated 3-picoline molecules in 1, followed by a complete decomposition of the compound. (doi: 10.5562/cca2119)

  DOI：

  10.5562/cca2119

文献信息

• Supramolecular Stuctures from Mononuclear, Binuclear and 2D Net of Copper(II) Complexes with 6-Hydroxypicolinic Acid
  作者：Chang-Yan Sun、Jie Zhou、Wen-Jun Li、Lin-Pei Jin

  DOI：10.1002/zaac.200700456

  日期：2008.3

  mixture. In complex 1, HpicOH ligand is in the enol form and adopts a bidentate mode. While in complexes 2–4, as the pH rises, HpicOH ligand becomes in the ketonic form and adopts a tridentate mode. The coordination modes in complexes 1–4 have not been reported before. Because of the introduction of the terminal ligands 2,2′-bpy, complex 2 is of binuclear species; whereas in complexes 3 and 4, picO

  过渡金属与 HpicOH 络合物的第一个例子 [Cu (picOH) 2 (H2O) 2] (1), [Cu (picO) (2,2'-bpy)] · 2 (2), [Cu (picO) (4) , 4'-bpy) 0.5 ( )] n (3) 和 [Cu (picO) (bpe) 0.5 ( )] n (4) (HpicOH = 6-羟基吡啶甲酸；2,2'-bpy = 2,2'-联吡啶；4,4'-bpy = 4,4'-联吡啶；bpe = 1,2-双（4-吡啶基）乙烷）已合成并通过单晶 X 射线衍射表征。结果表明，HpicOH配体可以是烯醇或酮形式，并在反应混合物的不同pH值下采用不同的配位方式。在配合物 1 中，HpicOH 配体为烯醇形式并采用双齿模式。而在配合物 2-4 中，随着 pH 值升高，HpicOH 配体变为酮形式并采用三齿模式。复合体 1-4 中的协调模式以前
• <i>trans</i>-Diaquabis(6-hydroxypicolinato-κ²<i>N</i>,<i>O</i>²)copper(II)
  作者：Abdurrahman Şengül、Orhan Büyükgüngör

  DOI：10.1107/s0108270104031178

  日期：2005.3.15

  In the title compound, [Cu(C6H4NO3)(2)(H2O)(2)], the Cu-II ion lies on an inversion centre and has an elongated octahedral environment, equatorially trans-coordinated by two N,O-bidentate picolinate ligands and axially coordinated by two water O atoms. The complex molecules form layers, which are linked by O-H...O hydrogen bonds between the aqua ligands and neighbouring carboxylate groups. An intramolecular hydrogen bond between the coordinated carboxylate O atom and the hydroxy H atom is also observed.