1,10-phenanthroline-bis(pyrimidine-2-thionato)cadmium(II) | 142748-44-5

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: 1,10-phenanthroline-bis(pyrimidine-2-thionato)cadmium(II)
• 英文别名: Cadmium(2+);1,10-phenanthroline;pyrimidine-2-thiolate
• CAS: 142748-44-5
• 化学式: C₂₀H₁₄CdN₆S₂
• 分子量: 514.913
• InChiKey: DNLQQKQIOYRLTA-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  3.55
• 重原子数：
  29
• 可旋转键数：
  0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  79.3
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  乙腈 、 1,10-phenanthroline-bis(pyrimidine-2-thionato)cadmium(II) 、 copper(II) hexafluoroacetylacetonate 以 乙腈 为溶剂， 生成 bis(1,10-phenanthroline copper)bis(μ3-1,3,5-tris(trifluoromethyl)-1,3,5-trioxycyclohexane)bis(hexafluoroacetylacetonate cadmium)*bis(acetonitrile)
  参考文献：
  名称：

  Synthesis and crystal structure of [Cu2(phen)2(μ3- TTFTCH)2Cd2(hFacac)2]·2CH3CN [TTFTCH = 1,3,5-tris(trifluoromethyl)-1,3,5-trioxycyclohexane trianion]

  摘要：

  Reaction of 1,10-phenanthroline-bis(pyrimidine-2-thionato)cadmium(II) with Cu(hFacac)2 (hFacac = hexafluoroacetylacetonate) in acetonitrile gave [Cu2(phen)2(mu-3-TTFTCH)2Cd2(hFacac)2].2CH3CN [TTFTCH = 1,3,5-tris(trifluoromethyl)-1,3,5-trioxycyclohexane trianion]. The molecule is a tetranuclear complex with two copper and two coplanar cadmium atoms all bound together by bridging oxygen atoms belonging to the mu-3-TTFTCH3-ligands. Each copper has distorted square-planar coordination geometry and each cadmium a distorted octahedral environment.

  DOI：

  10.1016/s0277-5387(00)86928-4
• 作为产物：
  描述：

  镉 、 1,10-菲罗啉 、 2-巯基嘧啶 在 NMe₄ClO₄ 作用下， 以 乙腈 为溶剂， 生成 1,10-phenanthroline-bis(pyrimidine-2-thionato)cadmium(II)
  参考文献：
  名称：

  Castro, R.; Duran, M. L.; Garcia-Vazquez, J. A., Zeitschrift fur Naturforschung, B: Chemical Sciences, 1992, vol. 47, # 8, p. 1067 - 1074

  摘要：

  DOI：

文献信息

• The case of a Cd2Cu2 complex containing an apparently C3-symmetric ligand: Erroneous ligand-structure assignment by X-ray diffraction data analysis
  作者：Pierre-Loic Saaidi、Erwann Jeanneau、Denis Bouchu、Jens Hasserodt

  DOI：10.1016/j.poly.2006.10.008

  日期：2007.4

  A simplified synthesis of a previously reported Cd2Cu2 complex 4 was developed in order to have a more readily available source of 1, 3,5-tris(trifluoromethyl)-cyclohexane-cis, cis- 1, 3,5-triol 1, a unique tridentate ligand, only tentatively identified elsewhere. Attempts to liberate the ligand from 4 resulted in the sole formation of 2,4,6-tris(trifluoromethyl)-tetrahydropyran-cis,cis-2,4,6-triol (2); no traces of 1 were detected. A newly conducted X-ray analysis of complex 4 led to diffraction data that could be explained either by the previously reported structure for 4 or by the statistically disordered structure 5, containing ligand 2 rather than 1. Whereas refinement of both models led to equivalent merit factors, mass spectral data and elemental analysis of the crystals revealed unequivocally the sole presence of the tetrahydropyran derivative within the complex and proved thus the erroneous structure assignment 4 previously published for compound 5. (C) 2006 Elsevier Ltd. All rights reserved.