tetrakis(isothiocyanato)zinc(II) 4,7,13,16,21,24-hexaoxa-1,10-diazoniabicyclo[8.8.8]hexacosane | 808143-97-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 恶嗪烷类
• 英文名称: tetrakis(isothiocyanato)zinc(II) 4,7,13,16,21,24-hexaoxa-1,10-diazoniabicyclo[8.8.8]hexacosane
• 英文别名: [H2(Crypt-222)](2+)*[Zn(NCS)4](2-)
• CAS: 808143-97-7
• 化学式: C₄N₄S₄Zn*C₁₈H₃₈N₂O₆
• 分子量: 676.234
• InChiKey: RPMZXFIUKMAEKD-UHFFFAOYSA-P

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为产物：
  描述：

  zinc(II) perchlorate 、 potassium thioacyanate 、 4,7,13,16,21,24-六氧-1,10-二氮双环[8.8.8]二十六烷 在 HClO₄ 作用下， 以 乙醇 、 水 、 丙酮 为溶剂， 生成 tetrakis(isothiocyanato)zinc(II) 4,7,13,16,21,24-hexaoxa-1,10-diazoniabicyclo[8.8.8]hexacosane
  参考文献：
  名称：

  Tetrakis(Isothiocyanato)zinc(II) 4,7,13,16,21,24-Hexaoxa-1,10-diazoniabicyclo[8.8.8]hexacosane: Synthesis and Crystal Structure

  摘要：

  The salt tetrakis(isothiocyanato)zinc(II) 4,7,13,16,21,24-hexaoxa-1, 10-diazoniabicyclo[8.8.8]hexacosane, [H-2(Crypt-222)](2+) . [Zn(NCS)(4)](2-) (I), was synthesized and its structure was determined using X-ray diffraction analysis: space group P2(1)/n, a = 13.734 Angstrom, b = 11.627 Angstrom, c = 20.816 Angstrom, beta = 91.51degrees, Z = 4. The structure was solved by direct methods and anisotropically refined by the full-matrix least-squares method to R = 0.093 for 4920 independent reflections (CAD4 autodiffractometer, lambdaCuK(alpha) radiation). The structural units of crystal I are 2.2.2-cryptand dications (with two protonated nitrogen atoms) and complex anions [Zn(NCS)(4)](2-). The coordination polyhedron of the Zn2+ cation is a distorted tetrahedron. The 2.2.2-cryptand dication contains trifurcate N-H(...O)(3) hydrogen bonds.

  DOI：

  10.1023/b:ruco.0000034785.16993.98