Cu(sal-β-alanine)*H2O | 14025-08-2

• 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: Cu(sal-β-alanine)*H2O
• 英文别名: aqua(N-salicylidene-β-alaninato)copper(II)
• CAS: 14025-08-2
• 化学式: C₁₀H₉NO₃*Cu*H₂O
• 分子量: 272.748
• InChiKey: JNLFXHARXVKMEA-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -1.51
• 重原子数：
  16.0
• 可旋转键数：
  4.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  107.05
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  咪唑 、 Cu(sal-β-alanine)*H2O 以 乙醇 为溶剂， 生成
  参考文献：
  名称：

  Coordination geometries and cooperative ordering effects in copper(II) complexes with tridentate Schiff base dianions—VI Structure and EPR spectra of (imidazole) (N-salicylidene-beta-alaninato)copper(II)

  摘要：

  The crystal and molecular structure of (imidazole) (N-salicylidene-beta-alaninato)copper(III), monoclinic, space group C/2c, was solved by a single crystal X-ray structure analysis and refined to R = 0.0577 for 1286 observed reflections. The coordination polyhedron around Cu(II) is an axially elongated square-pyramid, the basal plane being formed by the (O, N, O) atoms of the tridentate Schiff base and the N atom of imidazole. The apex of-the pyramid is occupied by the terminal carboxylic atom of adjacent molecule, thereby giving rise to centrosymmetric dimers. Non-parallel aligned stacks of dimeric units are propagated in the unit cell. The powder and single-crystal EPR spectra show cooperative g factors resulting from the weak coupling between two misaligned g tensors from dimeric units ordered in a disturbed-ferrodistortive way. Since the N-N axes, corresponding to g(y), are oriented nearly parallel; the g-g coupling shifts only the values of g(z) and g(x). A complete consistency between the angular spectroscopic EPR behaviour and the X-ray structural data was found. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0277-5387(97)00337-9

文献信息

• <i>catena</i>-Poly[potassium [copper(II)-μ-isothiocyanato-μ-<i>N</i>-salicylidene-β-alaninato(2–)]]
  作者：Jaromír Marek、Ján Vančo、Oľga Švajlenová

  DOI：10.1107/s0108270103023151

  日期：2003.12.15

  The title polymeric compound, catena-poly[dipotassium [bis[mu-N-salicylidene-beta-alaninato(2-)]-kappa(4)O, N,O':O"; kappa(4)O":O, N,O'-dicopper(II)]-di-mu-isothiocyanato-kappa(2)N:S; kappa(2)S:N], K[Cu(NCS)(C10H9NO3)]}(n), consists of [isothiocyanato(N-salicylidene-beta-alaninato) copper(II)](-) anions connected through the two three-atom thiocyanate (mu-NCS) and the two anti, anti-mu-carboxylate bridges into infinite one-dimensional polymeric anions, with coulombically interacting K+ counter-ions with coordination number 7 constrained between the chains. The Cu-II atoms adopt a distorted tetragonal-bipyramidal coordination, with three donor atoms of the tridentate Schiff base and one N atom of the bridging mu-NCS ligand in the basal plane. The first axial position is occupied by a thiocyanate S atom of a symmetry-related mu-NCS ligand at an apical distance of 2.9770 (8) Angstrom, and the second position is occupied by an O atom of a bridging carboxylate group from an adjacent coordination unit at a distance of 2.639 (2) Angstrom.