poly[aqua(μ2-benzene-1,4-dicarboxylato)(μ2-4,4'-bipyridine N,N'-dioxide)cadmium(II)] | 1311266-41-7

• 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: poly[aqua(μ2-benzene-1,4-dicarboxylato)(μ2-4,4'-bipyridine N,N'-dioxide)cadmium(II)]
• 英文别名: [Cd(H2O)(1,4-bdc)(bpdo)]
• CAS: 1311266-41-7
• 化学式: C₈H₄O₄*C₁₀H₈N₂O₂*Cd*H₂O
• 分子量: 482.728
• InChiKey: VVOVIPVUVVNXPC-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -1.79
• 重原子数：
  28.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  165.64
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  4,4'-二吡啶-N,N'-二氧二水合物 、 aqueous cadmium chloride 、 对苯二甲酸 以 N,N-二甲基甲酰胺 为溶剂， 以38%的产率得到poly[aqua(μ2-benzene-1,4-dicarboxylato)(μ2-4,4'-bipyridine N,N'-dioxide)cadmium(II)]
  参考文献：
  名称：

  Poly[aqua(μ₂-benzene-1,4-dicarboxylato)(μ₂-4,4′-bipyridineN,N′-dioxide)cadmium(II)], a threefold interpenetrating diamond net

  摘要：

  In the title compound, [Cd(C8H4O4)(C10H8N2O2)(H2O)] (n) , (I), each CdII atom is seven-coordinated in a distorted monocapped trigonal prismatic coordination geometry, surrounded by four carboxylate O atoms from two different benzene-1,4-dicarboxylate (1,4-bdc) anions, two O atoms from two distinct 4,4'-bipyridine N,N'-dioxide (bpdo) ligands and one water O atom. The CdII atom and the water O atom are on a twofold rotation axis. The bpdo and 1,4-bdc ligands are on centers of inversion. Each crystallographically unique CdII center is bridged by the 1,4-bdc dianions and bpdo ligands to give a three-dimensional diamond framework containing large adamantanoid cages. Three identical such nets are interlocked with each other, thus directly leading to the formation of a threefold interpenetrated three-dimensional diamond architecture. To the best of our knowledge, (I) is the first example of a threefold interpenetrating diamond net based on both bpdo and carboxylate ligands. There are strong linear O-H...O hydrogen bonds between the water molecules and carboxylate O atoms within different diamond nets. Each diamond net is hydrogen bonded to its two neighbors through these hydrogen bonds, which further consolidates the threefold interpenetrating diamond framework.

  DOI：

  10.1107/s0108270110023553