poly[aqua-μ3-2,2-dimethylmalonatocopper(II)] | 1305337-96-5

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: poly[aqua-μ3-2,2-dimethylmalonatocopper(II)]
• CAS: 1305337-96-5
• 化学式: C₅H₆O₄*Cu*H₂O
• 分子量: 211.662
• InChiKey: PPVOGQKZEIVMTD-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -3.31
• 重原子数：
  11.0
• 可旋转键数：
  2.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  111.76
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  水 、 1,10-菲罗啉 、 poly[aqua-μ3-2,2-dimethylmalonatocopper(II)] 以 水 、 乙腈 为溶剂， 生成 [Cu(malonate)(1,10-phenanthroline)2]2*17H2O
  参考文献：
  名称：

  [Cu(丙二酸)(phen)2]2·17H2O配合物的合成、表征及X射线衍射

  摘要：

  摘要 合成了混合配体复合物[Cu(丙二酸)(phen) 2 ] 2 · 17H 2 O (phen = 1,10-菲咯啉)，并通过元素分析、红外光谱、热重分析和单X射线表征。晶体学。在络合物中，铜原子呈现出五配位环境。它与 1,10-菲咯啉的 4 个氮原子和丙二酸基的 1 个氧原子以扭曲的方形金字塔排列键合。复合物的晶体结构通过 X 射线单晶学使用 X 射线衍射技术 100(2) K 和 AXS SMART APEX (Bruker) 衍射仪、Mo Kα 辐射（λ = 0.71073 A）、R = 0.0642 和 0.0989 确定. 正交晶胞参数为：a = 13.1888(11) A、b = 14.8458(12) A、c = 16.7159(14) A、V = 2975.8(4) A、Dx = 2、1.516 Mg/m 3 和 Mr = 1358.26。

  DOI：

  10.1016/j.molstruc.2011.05.057
• 作为产物：
  描述：

  水 、 二甲基丙二酸 、 copper(II) nitrate trihydrate 在 CaCO₃ 作用下， 以 水 为溶剂， 生成 poly[aqua-μ3-2,2-dimethylmalonatocopper(II)]
  参考文献：
  名称：

  Poly[[aqua-μ₃-2,2-dimethylmalonato-copper(II)] monohydrate] and poly[aqua-μ₃-2,2-dimethylmalonato-copper(II)]

  摘要：

  The coordination mode of the dimethylmalonate ligand in the two title Cu-II complexes, {[Cu(C5H3O4)(H2O)]center dot H2O}(n), (I), and [Cu(C5H3O4)(H2O)](n), (II), is the same, with chelated six-membered, bis-monodentate and bridging bonding modes. However, the coordination environment of the Cu-II atoms, the connectivity of their metal-organic frameworks and their hydrogen-bonding interactions are different. Complex (I) has a perfect square-pyramidal Cu-II environment with the aqua ligand in the apical position, and only one type of square grid consisting of Cu-II atoms linked via carboxylate bridges to three dimethylmalonate ligands, with weak hydrogen-bond interactions within and between its two-dimensional layers. Complex (II) has a coordination geometry that is closer to square pyramidal than trigonal bipyramidal for its Cu-II atoms with the aqua ligand now in the basal plane. Its two-dimensional layer structure comprises two alternating grids, which involve two and four different dimethylmalonate anions, respectively. There are strong hydrogen bonds only within its layers.

  DOI：

  10.1107/s010827011004761x