[Cu(cyanamidonitrate)2(imidazole)4] | 226713-82-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: [Cu(cyanamidonitrate)2(imidazole)4]
• 英文别名: copper;cyano(nitro)azanide;1H-imidazole
• CAS: 226713-82-2
• 化学式: C₁₄H₁₆CuN₁₄O₄
• 分子量: 507.918
• InChiKey: SLAXKRDWTXGXTJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  33
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  256
• 氢给体数：
  4
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  咪唑 、 copper(II) nitrate trihydrate 、 potassium nitrocyanamide 以 水 为溶剂， 以69%的产率得到[Cu(cyanamidonitrate)2(imidazole)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

文献信息

• Pseudo-merohedrally twinned tetrakis(1<i>H</i>-imidazole-κ<i>N</i>³)bis(<i>N</i>-nitrocyanamidato-κ<i>N</i>)copper(II)
  作者：Jesús García Díaz、Jozef Kožíšek、Marek Fronc、Anton Gatial、Ingrid Svoboda、Vratislav Langer

  DOI：10.1107/s0108270105004956

  日期：2005.4.15

  Crystals of the title complex, [Cu(CN3O2)(2)(C3H4N2)(4)], the structure of which has been determined by single-crystal X-ray diffraction at 304 K, appear to be pseudo-merohedrally twinned. Transformation to a monoclinic C-centred cell was necessary in order to derive the twin law. Twin refinement in a triclinic unit cell significantly reduced the R value. The asymmetric unit of the triclinic cell consists of one molecule in a general position and two half entities with the Cu atom on a centre of inversion. The coordination of the Cu atom is quasi-octahedral, with four imidazole N-atom donors in the equatorial plane and two cyano N atoms from the N-nitrocyanamidate anion in axial positions. Owing to symmetry in the centrosymmetric molecules, the trans imidazole ligands are parallel, while those in the noncentrosymmetric molecule make angles of 22.8 (2) and 77.9 (2)degrees.