[tetrachlorido(dipyrido[f,h]quinoxaline-6,7-dicarbonitrile)tin(IV)] | 1159616-42-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 菲咯啉
• 英文名称: [tetrachlorido(dipyrido[f,h]quinoxaline-6,7-dicarbonitrile)tin(IV)]
• 英文别名: [SnCl4(DICNQ)]；pyrazino[2,3-f][1,10]phenanthroline-2,3-dicarbonitrile;tin(4+);tetrachloride
• CAS: 1159616-42-8
• 化学式: C₁₆H₆Cl₄N₆Sn
• 分子量: 542.786
• InChiKey: HHIJJPDTMMUAKK-UHFFFAOYSA-J

计算性质

• 辛醇/水分配系数(LogP)：
  -9.9
• 重原子数：
  27
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  99.1
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  tin(II) chloride dihdyrate 、 吡嗪并[2,3-f][1,10]菲罗啉-2,3-二甲腈 以 甲醇 、 乙酸乙酯 为溶剂， 生成 [tetrachlorido(dipyrido[f,h]quinoxaline-6,7-dicarbonitrile)tin(IV)]
  参考文献：
  名称：

  Supramolecular interaction patterns in the zinc(II) dichloride and tin(IV) tetrachloride complexes with dipyrido[f,h]quinoxaline-6,7-dicarbonitrile

  摘要：

  This study characterizes the supramolecular synthons that dominate the intermolecular organization of the title compounds, namely dichloridobis(dipyrido[f, h] quinoxaline6,7-dicarbonitrile)zinc(II), [ZnCl2(C16H6N6)(2)], (I), and tetrachlorido(dipyrido[f,h]quinoxaline-6,7-dicarbonitrile) tin(IV), [SnCl4(C16H6N6)], (II), in their respective crystal structures. Molecules of (I) are located on 2 b axes of rotational symmetry. Their crystal packing is stabilized mostly by pi-pi stacking and dipole-dipole attractions between the organic ligand fragments of inversion-related neighbouring species, as well as by weak intermolecular C-H center dot center dot center dot N hydrogen bonds. On the other hand, Cl center dot center dot center dot pi and N center dot center dot center dot pi interactions seem to direct the crystal packing in (II), which is unusual in the sense that its aromatic fragments are not involved in pi-pi stacking. Molecules of (II) are located on m(b) planes of mirror symmetry. This study confirms the diverse structural chemistry of this organic ligand, which can be involved in a wide range of supramolecular interactions. These include effective coordination to various metal ions via the phenathroline N-atom sites, pi-pi stacking and pi center dot center dot center dot halogen contacts through its extended pi-system, and hydrogen bonding and N center dot center dot center dot pi interactions through its nitrile groups. The competing natures of the latter make it difficult to predict a priori the preferred supramolecular motif that may form in a given structure.

  DOI：

  10.1107/s010827010800303x