poly[aqua[μ2-1,4-bis(imidazol-1-ylmethyl)benzene-κ**(2)N**(3):N**(3')](μ2-5-hydroxybenzene-1,3-dicarboxylato-κ**(4)O**(1),O**(1'):O**(3),O**(3'))cadmium(II)] | 1312323-76-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: poly[aqua[μ2-1,4-bis(imidazol-1-ylmethyl)benzene-κ**(2)N**(3):N**(3')](μ2-5-hydroxybenzene-1,3-dicarboxylato-κ**(4)O**(1),O**(1'):O**(3),O**(3'))cadmium(II)]
• CAS: 1312323-76-4
• 化学式: C₈H₄O₅*C₁₄H₁₄N₄*Cd*H₂O
• 分子量: 548.834
• InChiKey: OOTAPHAIHHPVDH-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -0.53
• 重原子数：
  33.0
• 可旋转键数：
  6.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  167.63
• 氢给体数：
  1.0
• 氢受体数：
  9.0

反应信息

• 作为产物：
  描述：

  aqueous cadmium chloride 、 1,4-双[(1H-咪唑-1-基)甲基]苯 、 5-羟基间苯二甲酸 以 水 为溶剂， 以40%的产率得到poly[aqua[μ2-1,4-bis(imidazol-1-ylmethyl)benzene-κ**(2)N**(3):N**(3')](μ2-5-hydroxybenzene-1,3-dicarboxylato-κ**(4)O**(1),O**(1'):O**(3),O**(3'))cadmium(II)]
  参考文献：
  名称：

  Poly[aqua[μ₂-1,4-bis(imidazol-1-ylmethyl)benzene-κ²N³:N^3′](μ₂-5-hydroxybenzene-1,3-dicarboxylato-κ⁴O¹,O^1′:O³,O^3′)cadmium(II)], a twofold interpenetrated CdSO₄-like metal–organic polymer

  摘要：

  In the title cadmium(II) complex, [Cd(C8H4O5)(C14H14N4)-(H2O)](n), the 5-hydroxybenzene-1,3-dicarboxylate (5-OH-1,3-bdc) and 1,4-bis(imidazol-1-ylmethyl)benzene (1,4,-bix) ligands bridge water-coordinated Cd II atoms to generate a three-dimensional network. Two carboxylate groups from different ligands function as O,O'-chelates, while two imidazole N atoms from different ligands coordinate in a monodentate fashion, and one water molecule completes the seven-coordinate pentagonal bipyramid around the Cd-II atom, in which the N atoms occupy the axial sites and the O atoms occupy the equatorial sites. The overall architecture is a twofold interpenetrated CdSO4-type framework. The two crystallographically equivalent frameworks are linked by O-H center dot center dot center dot O hydrogen bonds between the water, hydroxy and carboxylate groups.

  DOI：

  10.1107/s010827011102083x