1,7,11,17-四氧杂-2,6,12,16-四氮杂环二十烷 | 235093-03-5

• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: 1,7,11,17-四氧杂-2,6,12,16-四氮杂环二十烷
• 中文别名: 硝酸根离子载体III；1,6,10,15-四氧杂-2,5,11,14-四氮杂环十八烷
• 英文名称: 1,7,11,17-Tetraoxa-2,6,12,16-tetraazacycloicosane
• 英文别名: 1,7,11,17-tetraaza-2,6,12,16-tetraoxacycloeicosane；1,7,11,17-tetraoxa-2,6,12,16-tetrazacycloicosane
• CAS: 235093-03-5
• 化学式: C₁₂H₂₈N₄O₄
• 分子量: 292.379
• InChiKey: CIUIUEVECAVHDL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.1
• 重原子数：
  20
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  85
• 氢给体数：
  4
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  bis(acetylacetonate)nickel(II) 、 乙醇 、 水 、 四苯硼钠 、 1,7,11,17-四氧杂-2,6,12,16-四氮杂环二十烷 以 乙醇 、 水 为溶剂， 生成 [[μ-(1,7,11,17-tetraaza-2,6,12,16-tetraoxacycloeicosane)][μ-(aquo)]bis[(acetylacetonato)(ethanol)nickel(II)]] tetraphenylborate
  参考文献：
  名称：

  Synthesis and characterisation of [[μ-(1,7,11,17-tetraaza-2,6,12,16-tetraoxacycloeicosane)][(μ-(aquo)]bis[(acac)(ethanol)nickel(II)]] [BPh4]2

  摘要：

  The pale blue title compound, 4, was obtained from the reaction between 1,7,11,17-tetraaza-2,6,12,16-tetraoxacycloeicosane, Ni(acac)(2) and NaBPh4 in aqueous acetone. X-ray structure determination at 120 K revealed that the dication of the ionic complex, 4, contains two independent octahedral Ni-II centres with trans-Ni2N2O4 chromophores. The macrocyclic ligand and an aqua ligand act as bridges to the two nickel centres: the Ni-O(aquo)-N bond angle is 137.65(17)degrees. Each Ni centre is bonded to two nitrogens of the macrocycle, to a chelating acac unit, to an ethanol molecule as well as the bridging oxygen of the aqua group. The two nickel atoms sit outside the macrocycle cavity, such that the macrocyclic ligand acts as a canopy for the remainder of the dication. While none of the macrocycle oxygens are involved in the coordination to Ni, they are involved in internal hydrogen bonding with the aqua and ethanol ligands. Magnetic measurements show a paramagnetic behaviour down to 2 K, with an effective moment of 2.8 Bohr magnetons at room temperature. (c) 2004 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2004.10.023

文献信息

• Synthesis and characterisation of [[μ-(1,7,11,17-tetraaza-2,6,12,16-tetraoxacycloeicosane)][(μ-(aquo)]bis[(acac)(ethanol)nickel(II)]] [BPh4]2
  作者：Miguel A. Novak、Patricia F. Prado、Marcus V. de Rangel e Silva、Janet M.S. Skakle、Maria G.F. Vaz、James L. Wardell、Solange M.S.V. Wardell

  DOI：10.1016/j.ica.2004.10.023

  日期：2005.3

  The pale blue title compound, 4, was obtained from the reaction between 1,7,11,17-tetraaza-2,6,12,16-tetraoxacycloeicosane, Ni(acac)(2) and NaBPh4 in aqueous acetone. X-ray structure determination at 120 K revealed that the dication of the ionic complex, 4, contains two independent octahedral Ni-II centres with trans-Ni2N2O4 chromophores. The macrocyclic ligand and an aqua ligand act as bridges to the two nickel centres: the Ni-O(aquo)-N bond angle is 137.65(17)degrees. Each Ni centre is bonded to two nitrogens of the macrocycle, to a chelating acac unit, to an ethanol molecule as well as the bridging oxygen of the aqua group. The two nickel atoms sit outside the macrocycle cavity, such that the macrocyclic ligand acts as a canopy for the remainder of the dication. While none of the macrocycle oxygens are involved in the coordination to Ni, they are involved in internal hydrogen bonding with the aqua and ethanol ligands. Magnetic measurements show a paramagnetic behaviour down to 2 K, with an effective moment of 2.8 Bohr magnetons at room temperature. (c) 2004 Elsevier B.V. All rights reserved.