(18-crown-6)sodium tribromide | 1184671-07-5

• 英文名称: (18-crown-6)sodium tribromide
• CAS: 1184671-07-5
• 化学式: Br₃*C₁₂H₂₄O₆*Na
• 分子量: 527.021
• InChiKey: SISOQGXJQIDVQP-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：

  18-冠醚-6 、 溴 、 sodium bromide 以 乙醇 、 水 为溶剂， 生成 (18-crown-6)sodium tribromide
  参考文献：
  名称：

  (18-Crown-6)sodium tribromide and (18-crown-6)potassium triiodide (with an admixture of bromodiiodide): Synthesis and crystal structure

  摘要：

  Two crystalline host-guest complexes are synthesized and studied using X-ray diffraction analysis: (18-crown-6) sodium tribromide [Na(18-crown-6)](+) center dot Br-3(-)(I) and (18-crown- 6) potassium tribromide ( with an admixture of bromodiiodide) [K(18-crown-6)](+) center dot (Br0.25I2.75)(-) (II). The structures of compound I ( space group P2(1)/n, a = 8.957 angstrom, b = 8.288 angstrom, c = 14.054 angstrom, beta = 104.80 degrees, Z = 2) and compound II (space group Cc, a = 8.417 angstrom, b = 15.147 angstrom, c = 17.445 angstrom, beta = 99.01 degrees, Z = 4) are solved by a direct method and refined by the full-matrix least-squares method in the anisotropic approximation to R = 0.098 (I) and 0.036 (II) for all 2311 (I) and 2678 ( I) independent measured reflections on a CAD-4 automated diffractometer (lambda MoK alpha). Similar crystalline complexes I and II exist as infinite chains of alternating complex cations and trihalide anions linked to each other through weak Na-Br or K-I coordination bonds. In [Na(18-crown-6)](+) and [K(18-crown-6)](+) complex cations, the Na+ or K+ cation ( coordination number is eight) is located in the center of the cavity of the 18-crown-6 ligand and coordinated by the six O atoms and two terminal Br or I atoms of two trihalide anions lying on opposite sides of the rms plane of the crown ligand.

  DOI：

  10.1134/s0036023608080081