[Cu(H2O)2(imidazole)4](squarate) | 937032-15-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: [Cu(H2O)2(imidazole)4](squarate)
• CAS: 937032-15-0
• 化学式: C₄O₄*C₁₂H₂₀CuN₈O₂
• 分子量: 483.931
• InChiKey: FGWKKLDDWUJPHY-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  [Cu(H2O)2(imidazole)4](squarate) 以 neat (no solvent) 为溶剂， 生成 copper(II) oxide
  参考文献：
  名称：

  Synthesis, X-ray crystal structure and X-band EPR of [Cu(H2O)2(imH)4]·Sq single crystals

  摘要：

  The copper salt [Cu(H2O)(2)(imH)(4)]center dot Sq has been synthesized at room temperature. Crystal structure of the [Cu(H2O)(2)(imH)(4)]center dot Sq (Sq is squarete dianion (C4O42-) and imH is imidazole (C3H4N2)) complexes has been investigated by single-crystal X-ray diffraction analyses and the environment of copper ion has been identified by EPR. The single crystal is triclinic with the space group P1. The unit cell dimensions of the crystals are a=9.317 angstrom, b=9.958 angstrom, c= 12.130 angstrom, alpha=69.99 degrees, beta=76.61 degrees and gamma=78.13 degrees. The unit cell contains two molecules. The Cu(II) atom has an octahedral arrangement in which the Cu(II) ion lies on the inversion canter and is coordinated by four imidazole ligands with the equatorial plane and two water molecules with the octahedral axial. The complex shows a normal magnetic moment and the single crystal EPR spectra consist of two sets of four hyperfine lines of copper. The ground wave function of the hole of the Cu2+ is an admixture of d(x2-y2) and d(z2) states. (c) 2006 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2006.07.007
• 作为产物：
  描述：

  咪唑 、 copper(II) squarate dihydrate 以 甲醇 、 水 为溶剂， 生成 [Cu(H2O)2(imidazole)4](squarate)
  参考文献：
  名称：

  Synthesis, X-ray crystal structure and X-band EPR of [Cu(H2O)2(imH)4]·Sq single crystals

  摘要：

  The copper salt [Cu(H2O)(2)(imH)(4)]center dot Sq has been synthesized at room temperature. Crystal structure of the [Cu(H2O)(2)(imH)(4)]center dot Sq (Sq is squarete dianion (C4O42-) and imH is imidazole (C3H4N2)) complexes has been investigated by single-crystal X-ray diffraction analyses and the environment of copper ion has been identified by EPR. The single crystal is triclinic with the space group P1. The unit cell dimensions of the crystals are a=9.317 angstrom, b=9.958 angstrom, c= 12.130 angstrom, alpha=69.99 degrees, beta=76.61 degrees and gamma=78.13 degrees. The unit cell contains two molecules. The Cu(II) atom has an octahedral arrangement in which the Cu(II) ion lies on the inversion canter and is coordinated by four imidazole ligands with the equatorial plane and two water molecules with the octahedral axial. The complex shows a normal magnetic moment and the single crystal EPR spectra consist of two sets of four hyperfine lines of copper. The ground wave function of the hole of the Cu2+ is an admixture of d(x2-y2) and d(z2) states. (c) 2006 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2006.07.007