trinitratobis(N'-[1-(2-pyridyl)ethylidene]isonicotinohydrazide)cerium(III) | 1188591-61-8

• 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
• 英文名称: trinitratobis(N'-[1-(2-pyridyl)ethylidene]isonicotinohydrazide)cerium(III)
• 英文别名: Trinitratobis{N'-[1-(2-pyridyl)ethylidene]isonicotinohydrazide}cerium(III)；cerium(3+);N-[(E)-1-pyridin-2-ylethylideneamino]pyridine-4-carboxamide;trinitrate
• CAS: 1188591-61-8
• 化学式: C₂₆H₂₄CeN₁₁O₁₁
• 分子量: 806.664
• InChiKey: CQMWGLITRONOLG-JHZPFQORSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.54
• 重原子数：
  49
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  323
• 氢给体数：
  2
• 氢受体数：
  17

反应信息

• 作为反应物：
  描述：

  trinitratobis(N'-[1-(2-pyridyl)ethylidene]isonicotinohydrazide)cerium(III) 以 neat (no solvent) 为溶剂， 生成 cerium(III) oxide
  参考文献：
  名称：

  Trinitratobis{N′-[1-(2-pyridyl)ethylidene]isonicotinohydrazide}cerium(III): a three-dimensional cerium–organic supramolecular structure

  摘要：

  The Ce-III ion in the title complex, [Ce(NO3)(3)(C13H12N4O)(2)], is 12-coordinated by six chelating nitrate O atoms and six donors (2 O and 4 N atoms) of two N'-[1-(2-pyridyl) ethylidene]isonicotinohydrazide ligands, exhibiting a bicapped pentagonal-antiprism-type coordination geometry. The title complex possesses C-2 point symmetry and is located on a twofold crystallographic axis. Each molecule is linked with four surrounding molecules by four N-H center dot center dot center dot N hydrogen bonds, resulting in an extended two-dimensional layer parallel to the ab plane, while pi-pi interactions between pyridine rings from neighboring complex molecules connect the two-dimensional layers into a three-dimensional cerium-organic supramolecular structure.

  DOI：

  10.1107/s0108270109023385
• 作为产物：
  描述：

  cerium(III) nitrate hexahydrate 、 (1-(Pyridin-2-yl)ethylidene)isonicotinohydrazide 以 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 以58%的产率得到trinitratobis(N'-[1-(2-pyridyl)ethylidene]isonicotinohydrazide)cerium(III)
  参考文献：
  名称：

  Trinitratobis{N′-[1-(2-pyridyl)ethylidene]isonicotinohydrazide}cerium(III): a three-dimensional cerium–organic supramolecular structure

  摘要：

  The Ce-III ion in the title complex, [Ce(NO3)(3)(C13H12N4O)(2)], is 12-coordinated by six chelating nitrate O atoms and six donors (2 O and 4 N atoms) of two N'-[1-(2-pyridyl) ethylidene]isonicotinohydrazide ligands, exhibiting a bicapped pentagonal-antiprism-type coordination geometry. The title complex possesses C-2 point symmetry and is located on a twofold crystallographic axis. Each molecule is linked with four surrounding molecules by four N-H center dot center dot center dot N hydrogen bonds, resulting in an extended two-dimensional layer parallel to the ab plane, while pi-pi interactions between pyridine rings from neighboring complex molecules connect the two-dimensional layers into a three-dimensional cerium-organic supramolecular structure.

  DOI：

  10.1107/s0108270109023385