poly[[(μ3-adamantane-1,3-dicarboxylato)aqua-dioxidouranium(VI)] monohydrate] | 1311365-78-2

• 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[[(μ3-adamantane-1,3-dicarboxylato)aqua-dioxidouranium(VI)] monohydrate]
• 英文别名: [UO2(ADC)(H2O)]*H2O
• CAS: 1311365-78-2
• 化学式: C₁₂H₁₄O₄*H₂O*O₂U
• 分子量: 510.284
• InChiKey: HCDVUTMITIEALK-WPAHDITHSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -1.99
• 重原子数：
  20.0
• 可旋转键数：
  2.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  145.9
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  1,3-金刚烷二甲酸 、 uranyl(VI) acetate dihydrate 在 NH₄OAc 作用下， 以 水 为溶剂， 以65%的产率得到poly[[(μ3-adamantane-1,3-dicarboxylato)aqua-dioxidouranium(VI)] monohydrate]
  参考文献：
  名称：

  A new adamantanecarboxylate coordination polymer: poly[[(μ₃-adamantane-1,3-dicarboxylato)aquadioxidouranium(VI)] monohydrate]

  摘要：

  The title compound, {[U(C12H14O4)O-2(H2O)]center dot H2O} (n) , is the first actinide complex featuring adamantanecarboxylate ligands. The metal ion possesses a pentagonal-bipyramidal UO7 coordination involving two axial oxide ligands [U-O = 1.732 (5) and 1.764 (5) A] and five equatorial O atoms [U-O = 2.259 (5)-2.494 (4) A] of aqua and carboxylate ligands. The latter display pseudo-chelating and bridging coordination modes of the carboxylate groups that are responsible for the generation of the centrosymmetric discrete uranium-carboxylate [UO2(mu-RCOO)(2)UO2] dimers [U...U = 5.5130 (5) A] and their connection into one-dimensional chains. Hydrogen bonding involving two coordinated and two solvent water molecules [O...O = 2.719 (7)-2.872 (7) A] yields centrosymmetric (H2O)(4) ensembles and provides noncovalent linkage between the coordination chains to generate a three-dimensional network structure.

  DOI：

  10.1107/s0108270110026065