trans-bis(5-n-butylpyridine-2-carboxylato-κ2N,O)bis(methanol-κO)copper(II) | 475675-86-6

• 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: trans-bis(5-n-butylpyridine-2-carboxylato-κ2N,O)bis(methanol-κO)copper(II)
• 英文别名: Copper;5-butylpyridine-2-carboxylate;methanol
• CAS: 475675-86-6
• 化学式: C₂₂H₃₂CuN₂O₆
• 分子量: 484.052
• InChiKey: YZCQOZOLBFPMTF-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  0.79
• 重原子数：
  31
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  147
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  5-丁基吡啶-2-羧酸 、 copper(ll) sulfate pentahydrate 以 甲醇 、 水 为溶剂， 生成 trans-bis(5-n-butylpyridine-2-carboxylato-κ2N,O)bis(methanol-κO)copper(II)
  参考文献：
  名称：

  5-n-Butylpyridine-2-carboxylate–copper(II) and –iron(III) complexes

  摘要：

  In trans-bis(5-n-butylpyridine-2-carboxylato-kappa(2) N,O)bis(methanol-kappaO)copper(II), [Cu(C10H12NO2)(2) (CH4O)(2)], the Cu atom lies on a centre of symmetry and has a distorted octahedral coordination. The Cu-O(methanol) bond length in the axial direction is 2.596 (3) Angstrom, which is much longer than the Cu-O(carboxylate) and Cu-N distances in the equatorial plane [1.952 (2) and 1.977 (2) Angstrom, respectively]. In mer-tris(5-n-butylpyridine-2-carboxylato-kappa(2) N,O)iron(III), [Fe(C10H12NO2)(3)], the Fe atom also has a distorted octahedral geometry, with Fe-O and Fe-N bond-length ranges of 1.949 (4)- 1.970 (4) and 2.116 (5)-2.161 (5) Angstrom, respectively. Both crystals are stabilized by stacking interactions of the 5-n-butylpyridine-2-carboxylate ligand, although hydrogen bonds also contribute to the stabilization of the copper(II) complex.

  DOI：

  10.1107/s0108270102015615