poly[(μ3-benzene-1,4-diacetato)[μ2-1,4-bis(1,2,4-triazol-1-yl)butane]cadmium(II)] | 1311310-44-7

• 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[(μ3-benzene-1,4-diacetato)[μ2-1,4-bis(1,2,4-triazol-1-yl)butane]cadmium(II)]
• 英文别名: poly[(μ5-benzene-1,4-diacetato)[μ2-1,4-bis(1,2,4-triazol-1-yl)butane]cadmium(II)]
• CAS: 1311310-44-7
• 化学式: C₈H₁₂N₆*C₁₀H₈O₄*Cd
• 分子量: 496.805
• InChiKey: YVRJLORXLQGMTK-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -1.38
• 重原子数：
  29.0
• 可旋转键数：
  9.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  141.68
• 氢给体数：
  0.0
• 氢受体数：
  10.0

反应信息

• 作为产物：
  描述：

  cadmium(II) nitrate tetrhydrate 、 1,4-bis(1,2,4-triazol-1-yl)butane 、 1,4-苯二乙酸 在 KOH 作用下， 以 水 为溶剂， 以41.7%的产率得到poly[(μ3-benzene-1,4-diacetato)[μ2-1,4-bis(1,2,4-triazol-1-yl)butane]cadmium(II)]
  参考文献：
  名称：

  Poly[(μ₃-benzene-1,4-diacetato)[μ₂-1,4-bis(1,2,4-triazol-1-yl)butane]cadmium(II)]: self assembly into a three-dimensional supramolecular framework based on [Cd(μ₃-benzene-1,4-diacetate)] double chains

  摘要：

  The title compound, [Cd(C10H8O4)(C8H12N6)](n), crystallizes with an asymmetric unit comprising a divalent Cd-II atom, a benzene-1,4-diacetate (PBEA(2-)) ligand and a complete 1,4-bis(1,2,4-triazol-1-yl)butane (BTB) ligand. [Cd(PBEA)](n) double chains, arranged parallel to the c axis, are formed through an exo-tridentate binding mode of the PBEA(2-) ligands. These [Cd(PBEA)](n) double chains are pillared by tethering BTB ligands, in which the BTB shows a trans-trans-trans conformation, to establish [Cd(PBEA)(BTB)](n) two-dimensional coordination polymer (4,4)-layer slab patterns. The three-dimensional supramolecular architecture is formed by C-H center dot center dot center dot O hydrogen bonds and C-H center dot center dot center dot pi interactions.

  DOI：

  10.1107/s0108270111016507

文献信息

• A novel two-dimensional (4,4) network based on dinuclear cadmium secondary building units: poly[(μ₅-benzene-1,4-diacetato)[μ₂-1,4-bis(1,2,4-triazol-1-yl)butane]cadmium(II)]
  作者：Jun Wang、Xiao-Juan Xu、Jian-Qing Tao

  DOI：10.1107/s0108270111011413

  日期：2011.5.15

  In the title mixed-ligand metal-organic polymeric compound, [Cd(C10H8O4)(C8H12N6)] (n) or [Cd(PBEA)(BTB)] (n) [H(2)PBEA is benzene-1,4-diacetic acid and BTB is 1,4-bis(1,2,4-triazol-1-yl)butane], the asymmetric unit contains one CdII ion, one BTB molecule and one PBEA2- anion. The CdII ion is in a slightly distorted pentagonal-bipyramidal geometry, coordinated by five carboxylate O atoms from three distinct PBEA2- anions and by two BTB N atoms. There are two coordination patterns for the carboxylate groups of the PBEA2- ligand, one being a mu(1)-eta 1:eta 1 chelating mode and the other a mu(2)-eta 2:eta 1 bridging mode, while the BTB molecule shows a trans-trans-trans conformation. The crystal structure is constructed from the secondary building unit (SBU) [Cd-2(CO2)(4)N2O2], in which the two metal centres are held together by two PBEA2- linkers. The SBU is connected by BTB and PBEA2- bridges to form a two-dimensional grid-like (4,4) layer with meshes of dimensions 14.69 x 11.28 A.