[Fe(NCS)2(CH3OH)2(3,5-bis(3-pyridyl)-1,2,4-thiadiazole)2] | 1595274-32-0

• 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: [Fe(NCS)2(CH3OH)2(3,5-bis(3-pyridyl)-1,2,4-thiadiazole)2]
• 英文别名: [Fe(NCS)₂(CH₃OH)₂(3,5-bis(3-pyridyl)-1,2,4-thiadiazole)₂]；[Fe(NCS)₂(CH₃OH)₂(bpta)₂]
• CAS: 1595274-32-0
• 化学式: C₂₈H₂₄FeN₁₀O₂S₄
• 分子量: 716.675
• InChiKey: LUPWDHXSNSHHLM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为产物：
  描述：

  巯基尼古胺 、 甲醇 、 iron(II) thiocyanate 反应 2.0h， 生成 [Fe(NCS)2(CH3OH)2(3,5-bis(3-pyridyl)-1,2,4-thiadiazole)2]
  参考文献：
  名称：

  New thiocyanato iron(II) complex with 3,5-bis(3-pyridyl)-1,2,4-thiadiazole: Synthesis, structure, magnetic and spectral properties

  摘要：

  The new iron(II) complex [Fe(NCS)(2)(CH3OH)(2)(bpta)(2)] (bpta = 3,5-bis(3-pyridyl)-1,2,4-thiadiazole) has been prepared by refluxing Fe(NCS)(3) or Fe(NCS)(2) with thionicotinamide in methanol solution. It is supposed that the bpta ligand is generated in situ by the oxidative dimerization of thionicotinamide. The complex was characterized by X-ray structural analysis at 150 and 293 K, elemental analysis, spectral and magnetic measurements. The compound crystallizes in the monoclinic P2(1) space group, with unit cell parameters at 293 K: a = 7.869(2), b = 17.056(3), c = 12.637(3) angstrom, beta = 102.88(1)degrees. The crystal structure analysis showed that the iron atom has a distorted octahedral environment with FeN4O2 chromophore. Iron atom is coordinated by two nitrogen atoms from NCS ions, by two oxygen atoms from methanol molecules in the equatorial plane and by two nitrogen atoms of pyridine rings from dpta ligands in axial positions. The crystal lattice forms 2D supramolecular network which is stabilized by a system of hydrogen bonds and pi-pi stacking interactions. Variable-temperature magnetic susceptibility data in the temperature range 1.8-300 K show that the octahedral iron(II) is high-spin S = 2(T-5(2g)) and as a result effects due to zero-field splitting are anticipated at low temperatures. Structural parameters and infrared spectra of similar complexes are compared and discussed. (C) 2014 Elsevier B. V. All rights reserved.

  DOI：

  10.1016/j.ica.2014.01.032