Ni(N-(2-hydroxyethyl)ethylenediamine-N,N',N'-triacetate)(H2O) | 205673-74-1

• 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: Ni(N-(2-hydroxyethyl)ethylenediamine-N,N',N'-triacetate)(H2O)
• CAS: 205673-74-1
• 化学式: C₁₀H₁₅N₂O₇*H*H₂O*Ni
• 分子量: 352.952
• InChiKey: HFKWEGOHPMBCNQ-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -6.88
• 重原子数：
  21.0
• 可旋转键数：
  11.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.7
• 拓扑面积：
  178.6
• 氢给体数：
  1.0
• 氢受体数：
  9.0

反应信息

• 作为产物：
  描述：

  N-羟乙基乙二胺三乙酸 、 nickel(II) acetate tetrahydrate 以 水 为溶剂， 生成 Ni(N-(2-hydroxyethyl)ethylenediamine-N,N',N'-triacetate)(H2O)
  参考文献：
  名称：

  Syntheses and properties of bivalent metal complexes with N-(2-hydroxyethyl)ethylenediamine-N,N′,N′-triacetic acid and the crystal structure of N-(2-hydroxyethyl)ethylenediamine-N,N′,N′-triacetato-copper(II) monohydrate

  摘要：

  Complexes of six bivalent metals with N-(2-hydroxyethyl)ethylenediamine-N,N',N'-triacetic acid (H(3)hedtra) were prepared and characterized by IR absorption, reflection spectra, magnetic susceptibility, thermal analysis, and single-crystal X-ray diffraction. The complexes appear to be M(Hhedtra)(H2O) (M=Ni,Co,Cu,Zn) and M(Hhedtra)(H-2,O)(2) (M=Mn,Cd). The structure of [Cu(Hhedtra)](H2O) was determined by X-ray diffraction. The crystal is orthorhombic, space group Fdd2,a=21.982(6),b=36.695(5),c=6.946(5) Angstrom, V=5603(3) Angstrom(3), Z=16, R=0.065, and R-w=0.054. The structure consists of zig-zag chains running in the direction of the c-axis bridged by carboxyl groups in the syn-anti conformation. The chains are connected by hydrogen bonds in which the crystal water participates. The copper atom is in a distorted octahedral geometry, ligated by two oxygen atoms of two carboxyl groups, a hydroxyl oxygen atom, two, nitrogen atoms, and a carboxyl oxygen atom of the neighboring unit. In this complex hedtra(3-) acts as a hexadentate ligand. (C) 1998 Elsevier Science.

  DOI：

  10.1016/s0020-1693(97)05886-6