trans-[Ni(epsilon.-caprolactam)4(isothiocyanate)2] | 1403489-44-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: trans-[Ni(epsilon.-caprolactam)4(isothiocyanate)2]
• CAS: 1403489-44-0；63862-11-3
• 化学式: C₂₆H₄₄N₆NiO₄S₂
• 分子量: 627.495
• InChiKey: BFHLRVOTMJVOLS-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：

  己内酰胺 、 nickel(II) thiocyanate 以 水 为溶剂， 生成 trans-[Ni(epsilon.-caprolactam)4(isothiocyanate)2]
  参考文献：
  名称：

  Synthesis and crystal structure of complexes of manganese(II), cobalt(II), and nickel(II) isothiocyanates with ɛ-caprolactam

  摘要：

  The possibility of E >-caprolactam (CPL) to coordinate to manganese(II), cobalt(II), and nickel(II) rhodanides has been investigated. New complexes trans-[M(CPL)(4)(NCS)(2)], where M = Mn (I), Co (II), and Ni (III), have been synthesized. The complexes have been studied by chemical analysis and IR spectroscopy. According to X-ray diffraction, complexes are isostructural to each other and crystallize in monoclinic space group P2(1)/c, Z = 2. For I: a = 6.9457(2) , b = 17.7751(6) 0A, c = 12.8999(4) 0A, beta = 104.2670(10)A degrees, V = 1543.51(8) (3), rho(calc) = 1.342 g/cm(3), R (1) = 0.0426. For II: a = 6.8925(2) , b = 17.8189(8) , c = 12.7278(6) , beta = 104.421(2)A degrees, V = 1513.93(11) (3), rho(calc) = 1.377 g/cm(3), R (1) = 0.0280. For III: a = 6.7804(2) , b = 18.4631(4) , c = 12.4841(3) , beta = 105.2950(10)A degrees, V = 1507.49(7) (3), rho(calc) = 1.382 g/cm(3), R (1) = 0.0273. Structures I-III are molecular; the metal atom in each of them coordinates four CPL molecules and two NCS groups via oxygen and nitrogen atoms, respectively.

  DOI：

  10.1134/s0036023612080086