tetrakis(tetrahydrofuran-κO)lithium mer-tris(carbazolyl-κN)-trans-dichloro(tetrahydrofuran-κO)zirconate | 692752-56-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: tetrakis(tetrahydrofuran-κO)lithium mer-tris(carbazolyl-κN)-trans-dichloro(tetrahydrofuran-κO)zirconate
• 英文别名: lithium;carbazol-9-ide;oxolane;zirconium(4+);dichloride
• CAS: 692752-56-0
• 化学式: C₁₆H₃₂LiO₄*C₄₀H₃₂Cl₂N₃OZr
• 分子量: 1028.21
• InChiKey: XXFXZPXPICIANN-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  3.84
• 重原子数：
  68
• 可旋转键数：
  0
• 环数：
  14.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  49.2
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  四氢呋喃 、 氯化锆(IV) 、 lithium carbazolide 以 四氢呋喃 为溶剂， 生成 tetrakis(tetrahydrofuran-κO)lithium mer-tris(carbazolyl-κN)-trans-dichloro(tetrahydrofuran-κO)zirconate
  参考文献：
  名称：

  Tetrakis(tetrahydrofuran-κO)lithiummer-tris(carbazolyl-κN)-trans-dichloro(tetrahydrofuran-κO)zirconate

  摘要：

  In the title compound, [Li(C4H8O)(4)][ZrCl2(C12H8N)(3)(C4H8O)], the environment of the Zr atom is pseudo-octahedral, with the three carbazolyl ligands in a mer configuration. The counter-ion of the zirconium complex is composed of an Li atom surrounded by four tetrahydrofuran (THF) molecules. The THF molecule attached to the Zr atom is disordered over two sites, as are two of the THF molecules in the lithium moiety. All bond distances and angles are consistent with those in complexes with similar structural entities. The Zr-N bond distances are 2.2185 (18) and 2.167 (3) Angstrom.

  DOI：

  10.1107/s0108270104000605