CsH2PO3*H3PO3, α | 15586-74-0

• 英文名称: CsH2PO3*H3PO3, α
• CAS: 15586-74-0
• 化学式: Cs*H₂O₃P*H₃O₃P
• 分子量: 295.889
• InChiKey: VNYIXTAVIOREIR-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -4.91
• 重原子数：
  9.0
• 可旋转键数：
  0.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  117.89
• 氢给体数：
  3.0
• 氢受体数：
  3.0

反应信息

• 作为产物：
  描述：

  亚磷酸 、 caesium carbonate 以 水 为溶剂， 生成 CsH2PO3*H3PO3, α
  参考文献：
  名称：

  摘要：

  By reacting the K, Rb, Cs, or Tl carbonates with excess phosphoric acid, crystals of superacid phosphites, namely, (RbH2PO3)(2).H3PO3 (I), (TlH2PO3)(2).H3PO3 (II), KH2PO3 . H3PO3 (III), alpha -CsH2PO3 .H3PO3 (IV), and beta -CsH2PO3 . H3PO3 (V), were synthesized. Their structures were determined by single-crystal X-ray diffraction analysis at 150 K. Crystals I: triclinic system, space group P (1) over bar, a=7.713(2) Angstrom, b=8,679(3) Angstrom, c=9.253(3) Angstrom, alpha =79.36(3)degrees, beta =67.60(2)degrees, gamma =88.13(3)degrees, R-1 = 0.0252; crystals II: triclinic system, space group P (1) over bar, a=7.690(3) Angstrom, b=8.494(3) Angstrom, c=9.292(4) Angstrom, alpha =79.48(3)degrees, beta =66.72(3)degrees, gamma -85.45(3)degrees, R-1 = 0.0485; crystals III: monoclinic system, space group P2(1)/c, a=8.726(3) Angstrom, b=12.182(4) Angstrom, c=6.354(2) Angstrom, beta =104.14(3)degrees, R-1 = 0.0241; crystals IV: orthorhombic system, space group P2(1)2(1)2(1), a=6.033(1) Angstrom, b=6.444(1) Angstrom, c=18.345(4) Angstrom, R-1 = 0.0172; crystals V are monoclinic, space group C2/c, a=9.990(3) Angstrom, b=12.197(4) Angstrom, c=6.866(2) Angstrom. beta =11814(3)degrees, R-1 = 0.0181. The hydrogen bonding systems form corrugated bands (I and II) bent layers (III), individual tubes with rectangular cross sections (V), or a three-dimensional framework (IV). A comparative analysis of the crystal structures of acid phosphites with different compositions was performed.

  DOI：

  10.1023/a:1011393810002