dibenzo-18-crown-6 oxonium perchlorate | 1030830-02-4

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: dibenzo-18-crown-6 oxonium perchlorate
• CAS: 1030830-02-4
• 化学式: C₂₀H₂₄O₆*ClO₄*H₃O
• 分子量: 478.881
• InChiKey: GQSQBAYFJQFPSQ-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：

  二苯并-18-冠醚-6 、 高氯酸 、 水 以 四氢呋喃 、 水 为溶剂， 生成 dibenzo-18-crown-6 oxonium perchlorate
  参考文献：
  名称：

  Synthesis and crystal structure of dibenzo-18-crown-6 oxonium perchlorate

  摘要：

  An ionized crystalline adduct of dibenzo-18-crown-6, perchloric acid, and water (H3O)[DB18K6](ClO4) is synthesized and structurally studied by X-ray diffraction. The crystals are triclinic: a = 8.582 angstrom, b = 10.486 angstrom, c = 26.293 degrees, alpha = 79.45 degrees, beta = 82.00 degrees, gamma = 79.36 degrees, Z = 4, space group ($) over bar1. The structure is solved by a direct method and refined by the full-matrix least-squares method in the anisotropic approximation to R = 0.098 for 5936 independent reflections (CAD4 automated diffractometer, lambda MoK (alpha) radiation). The structure contains two independent DB18C6 molecules, two independent H3O+ ions, and two independent ClO4- ions. The H3O+ ions each lie in the cavity of each of the two DB18C6 molecules and are retained there by three strong hydrogen bonds. Two DB18C6 molecules have close geometric parameters and a butterfly conformation with approximate symmetry C-2v. One of the two independent ClO4- anions is disordered over two orientations.

  DOI：

  10.1134/s0036023607060071