Cu2(2-carboxyethylphosphonic acid(-2H))2(1,10-phenanthroline)2(H2O)2 | 658703-52-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: Cu2(2-carboxyethylphosphonic acid(-2H))2(1,10-phenanthroline)2(H2O)2
• 英文别名: Bis[mu-3-phosphonopropionato(2-)]bis[aqua(1,10-phenanthroline)copper(II)]；dicopper;3-[hydroxy(oxido)phosphoryl]propanoate;1,10-phenanthroline;dihydrate
• CAS: 658703-52-7
• 化学式: C₃₀H₃₀Cu₂N₄O₁₂P₂
• 分子量: 827.627
• InChiKey: GQDPWTBRWKBHNR-UHFFFAOYSA-J

计算性质

• 辛醇/水分配系数(LogP)：
  -0.74
• 重原子数：
  50
• 可旋转键数：
  0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  255
• 氢给体数：
  4
• 氢受体数：
  16

反应信息

• 作为反应物：
  描述：

  Cu2(2-carboxyethylphosphonic acid(-2H))2(1,10-phenanthroline)2(H2O)2 以 neat (no solvent) 为溶剂， 生成 copper(II) pyrophosphate
  参考文献：
  名称：

  Synthesis, crystal structure and magnetic characterization of metal(II) coordination polymers based on 2-carboxyethylphosphonic acid and 1,10-phenanthroline (metal=Cu, Co, Cd)

  摘要：

  Three non-isostructural metal(II) coordination polymers (metal=copper, cobalt, cadmium) were synthesized under the same mild hydrothermal conditions (T=408 K) by mixture of the corresponding metal acetate with 2-carboxyethylphosphonic acid and 1,10-phenanthroline (1:1:1 M ratio) and their structures were determined by single-crystal X-ray diffraction. Cu-2(HO3PCH2CH2COO)(2)(C12H8N2)(2)(H2O)(2) and Cd-2(HO3PCH2CH2COO)(2)(C12H8N2)(2) are triclinic (space group P-1) with a=7.908(5) angstrom, b=10.373(5) angstrom, c=11.515(5) angstrom, alpha=111.683(5)degrees, beta=95.801(5)degrees, gamma=110.212(5)degrees (T=120 K), and a=8.162(5) angstrom, b=9.500(5) angstrom, c=11.148(5) angstrom, alpha=102.623(5)degrees, beta=98.607(5)degrees, gamma=113.004(5)degrees (T=293 K), respectively. In contrast, [Co-2(HO3PCH2CH2COO)(2)(C12H8N2)(2)(mu-OH2)](H2O) is orthorhombic (space group Pbcn) with a=21.1057(2) angstrom, b=9.8231(1) angstrom, c=15.4251(1) angstrom (T=120 K). For these three compounds, structural features, including H-bond network and the pi-pi stacking interactions, and thermal stability are reported and discussed. None of the materials present a long-range magnetic order in the range of temperatures investigated from 300 K down to 1.8 K. (C) 2011 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.jssc.2011.10.003
• 作为产物：
  描述：

  1,10-菲罗啉 、 2-羧乙基磷酸 、 copper(II) acetate monohydrate 以 水 为溶剂， 生成 Cu2(2-carboxyethylphosphonic acid(-2H))2(1,10-phenanthroline)2(H2O)2
  参考文献：
  名称：

  Synthesis, crystal structure and magnetic characterization of metal(II) coordination polymers based on 2-carboxyethylphosphonic acid and 1,10-phenanthroline (metal=Cu, Co, Cd)

  摘要：

  Three non-isostructural metal(II) coordination polymers (metal=copper, cobalt, cadmium) were synthesized under the same mild hydrothermal conditions (T=408 K) by mixture of the corresponding metal acetate with 2-carboxyethylphosphonic acid and 1,10-phenanthroline (1:1:1 M ratio) and their structures were determined by single-crystal X-ray diffraction. Cu-2(HO3PCH2CH2COO)(2)(C12H8N2)(2)(H2O)(2) and Cd-2(HO3PCH2CH2COO)(2)(C12H8N2)(2) are triclinic (space group P-1) with a=7.908(5) angstrom, b=10.373(5) angstrom, c=11.515(5) angstrom, alpha=111.683(5)degrees, beta=95.801(5)degrees, gamma=110.212(5)degrees (T=120 K), and a=8.162(5) angstrom, b=9.500(5) angstrom, c=11.148(5) angstrom, alpha=102.623(5)degrees, beta=98.607(5)degrees, gamma=113.004(5)degrees (T=293 K), respectively. In contrast, [Co-2(HO3PCH2CH2COO)(2)(C12H8N2)(2)(mu-OH2)](H2O) is orthorhombic (space group Pbcn) with a=21.1057(2) angstrom, b=9.8231(1) angstrom, c=15.4251(1) angstrom (T=120 K). For these three compounds, structural features, including H-bond network and the pi-pi stacking interactions, and thermal stability are reported and discussed. None of the materials present a long-range magnetic order in the range of temperatures investigated from 300 K down to 1.8 K. (C) 2011 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.jssc.2011.10.003