[Cu(cyanamidonitrate)2(5-methylimidazole)4] | 198268-81-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: [Cu(cyanamidonitrate)2(5-methylimidazole)4]
• 英文别名: copper;5-methyl-1H-imidazole;nitroiminomethylideneazanide
• CAS: 198268-81-4
• 化学式: C₁₈H₂₄CuN₁₄O₄
• 分子量: 564.026
• InChiKey: DYOLNBQSYGFWHW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.71
• 重原子数：
  37
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  233
• 氢给体数：
  4
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  4-甲基咪唑 、 copper(II) nitrate trihydrate 、 potassium nitrocyanamide 以 甲醇 、 水 为溶剂， 以75%的产率得到[Cu(cyanamidonitrate)2(5-methylimidazole)4]
  参考文献：
  名称：

  Cyanamidonitrate–copper(II) complexes of imidazole ligands: X-ray crystallography and physical investigation

  摘要：

  New cyanamidonitrate-copper(II) complexes [Cu(NO2NCN)(2)L-n] (L = imidazole (iz), n = 2; L = iz, 1-, 2- or 4-methylimidazole (meiz), n = 4) have been isolated and characterised by IR, electronic and ESR spectroscopy. The crystal structures of 1- and 4-meiz complexes have been determined by X-ray crystallography; the structure of [Cu(NO2NCN)(2)(iz)(2)] is known (J. Kozisek, J.G. Diaz, M. Hvastijova, L. Jager, Acta Crystallogr., Sect. C53 (1997) 703) The crystal structure of the first two compounds consists of [Cu(NO2NCN)(2)L-4] units, in which the central Cu-II atoms are pseudo-octahedrally coordinated by six nitrogen atoms. Four of them, in equatorial planes, originate from meiz molecules and two, in axial positions, are nitrile nitrogens from the NO2NCN- anions. Influence of hydrogen bonds on equatorial-axial bond length correlation was ascertained. Tn the ESR spectra of the [Cu(NO2NCN)(2)L-4] compounds copper hyperfine splitting is resolved. For all complexes, weak lines corresponding to the Delta M-s = 2 transitions appear. The spectrum of [Cu(NO2NCN)(2)(iz)(4)] in frozen methanolic solution shows 16-fold nitrogen splitting of the perpendicular band. (C) 1999 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0020-1693(99)00013-4