poly-[μ-chlorido(μ-7-aza-1-oxy-κ2N:O-benzotriazolyl-κN)]cobalt(II)methanol | 1253379-35-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三唑并吡啶类
• 英文名称: poly-[μ-chlorido(μ-7-aza-1-oxy-κ2N:O-benzotriazolyl-κN)]cobalt(II)methanol
• CAS: 1253379-35-9
• 化学式: CH₄O*C₅H₃N₄O*Cl*Co
• 分子量: 261.593
• InChiKey: HFJRZHGLTAJGCK-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -3.22
• 重原子数：
  14.0
• 可旋转键数：
  0.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  86.89
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  甲醇 、 N-羟基-7-氮杂苯并三氮唑 、 cobalt(II) chloride 以 甲醇 、 乙醇 为溶剂， 生成 poly-[μ-chlorido(μ-7-aza-1-oxy-κ2N:O-benzotriazolyl-κN)]cobalt(II)methanol
  参考文献：
  名称：

  Coordination chemistry of the ligand 7-aza-1-hydroxy-benzotriazole. Crystal structures and antimicrobial activity of the catena-poly-[μ-chlorido(μ-7-aza-1-oxy-κ2N:O-benzotriazolyl-κN)]cobalt(II)methanol coordination polymer and of a new polymorph of the free ligand 3H-[1,2,3]triazolo[4,5-b]pyridin-3-ol

  摘要：

  Reaction of cobalt chloride and 7-aza-1-hydroxy-benzotriazole (HOazbt) in alcoholic solution results in formation of the polymeric compound [Co(C5H3N4O)(CH3OH)Cl](n). The compound has been characterized by elemental analysis, IR spectroscopy, and its 3D structure was determined by X-ray diffraction. Also its antimicrobial activity was determined.The distorted octahedral high-spin cobalt(II) coordinated by both coordinated mono- and bidentate ionized HOazbt ligands, is featuring a two-dimensional (6,4) honey-comb-like coordination polymer. The 2D hexagonal layers are interconnected with a strong O-H center dot center dot center dot O R-2(2)(8) second-level hydrogen bonding ring motif in the a-direction. A new free-ligand polymorph is found, and its 3D has been structure determined. H-bonding interactions in the three polymorphs are discussed using the DET/MP2 and Hirshfeld surface calculations. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2010.07.004