| 159594-29-3

• 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
• CAS: 159594-29-3
• 化学式: C₃H₂N₅O₇S₃Yb*C₁₈H₃₈N₂O₆
• 分子量: 867.826
• InChiKey: GCEPNOGUFCAPQJ-UHFFFAOYSA-P

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

• 作为产物：
  描述：

  potassium thioacyanate 、 ytterbium(III) nitrate 、 4,7,13,16,21,24-六氧-1,10-二氮双环[8.8.8]二十六烷 以 乙腈 为溶剂， 生成
  参考文献：
  名称：

  Structure of an unusual, 8-coordinate, exclusive cryptate of ytterbium(III) containing multiple nitrato andN-thiocyanato ligands

  摘要：

  The first example of an and coordinate cryptate of cryptand(2,2,2) [N(CH2CH2OCH2CH2OCH2-CH2)(3)N], Yb3+, and multiple nitrate and N-thiocyanato ligands, H-2,Yb(NCS)(3)(NO3)(2)(2,2,2) H2O (I), has been synthesized. The crystal and molecular structure of I have been determined by single-crystal X-ray diffraction. The Yb3+ cation is not located in the cavity of the cryptand(2,2,2), but is connected to it through a water bridge by two hydrogen bonds to form an exclusive cryptate. The two H+ ions are mostly probably bound to the two N atoms of cryptand(2,2,2). The coordinating atoms of the NO3-, NCS-, and H2O ligands constitute a trigonododecahedron around the central Yb3+ ion. Cryptate I crystallizes in the monoclinic space group P2(/)n with Z = 4. The final R factor for 3659 independent reflections, following correction for Lorentz and polarization effects and having F-0 > 5 sigma(F-0), is 0.053. Infrared spectroscopic data for 1 are consistent with the X-ray crystal structure results.

  DOI：

  10.1007/bf01671669