[Co(5-methylisophthalate)(1,5-bis(imidazol-1-yl)pentane)]n | 1448179-35-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: [Co(5-methylisophthalate)(1,5-bis(imidazol-1-yl)pentane)]n
• 英文别名: [Co(5-methylisophthalate)(1,5-bis(imidazol-1-yl)pentane)]_n；[Co(CH₃-ip)(biim-5)]n
• CAS: 1448179-35-8
• 化学式: C₉H₆O₄*C₁₁H₁₆N₄*Co
• 分子量: 441.412
• InChiKey: XHIZGTSKTBBZTN-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  0.67
• 重原子数：
  29.0
• 可旋转键数：
  8.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  115.9
• 氢给体数：
  0.0
• 氢受体数：
  8.0

反应信息

• 作为产物：
  描述：

  5-甲基间苯二酸 、 cobalt(II) diacetate tetrahydrate 、 1,5-bis(imidazol-1-yl)pentane 在 potassium hydroxide 作用下， 以 水 为溶剂， 反应 72.0h， 生成 [Co(5-methylisophthalate)(1,5-bis(imidazol-1-yl)pentane)]n
  参考文献：
  名称：

  Syntheses and Crystal Structures of Two New Complexes Based on R-isophthalate (R = –CH₃ or –OCH₃) and bis(imidazole) Co-ligand

  摘要：

  Two new complexes, [Co(CH3-ip)(biim-5)]n (1) and [Co(CH3O-ip)(biim-5)]n (2) (CH3-H2ip = 5-methylisophthalate, CH3O-H2ip = 5-methoxyisophthalate, biim-5 = 1,5-bis(imidazole)pentane), have been synthesized via hydrothermal reactions and characterized by elemental analysis and single-crystal X-ray analysis. Complex 1 belongs to the monoclinic system, P2(1)/c space group, a = 9.464(2) angstrom, b = 14.567(4) angstrom, c = 15.206(4) angstrom, = 102.369(2)degrees, F (000) = 916, R1 = 0.0701, wR2 = 0.1831; complex 2 belongs to the monoclinic system, P2(1)/c space group, a = 9.5922(17) angstrom, b = 15.231(3) angstrom, c = 16.3797(19) angstrom, = 122.638(7)degrees, F (000) = 948, R1 = 0.0466, wR2 = 0.1188. In the two complexes, CH3-ip and CH3O-ip both adopt bis-monodentate bridging modes to link neighboring Co(II) ions to form 1D chains, which are further across-linked by biim-5 ligands to generate 2D (4,4) rectangular grid layers. These identical 2D single nets are interlocked with each other and form an interesting threefold parallel interpenetrated architecture.

  DOI：

  10.1080/15533174.2012.749900