Cd([hydroxy(4-pyridyl)methyl]phosphonato(2-))(H2O) | 852286-14-7

• 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: Cd([hydroxy(4-pyridyl)methyl]phosphonato(2-))(H2O)
• CAS: 852286-14-7
• 化学式: C₆H₆NO₄P*Cd*H₂O
• 分子量: 317.517
• InChiKey: VODYJFHJZQDMSG-QYCVXMPOSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -1.84
• 重原子数：
  14.0
• 可旋转键数：
  2.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  127.81
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  cadmium(II) sulfate*8/3H2O 、 [hydroxy(pyridin-4-yl)methyl]phosphonic acid 在 NaOH 作用下， 以 乙醇 、 水 为溶剂， 以28%的产率得到Cd([hydroxy(4-pyridyl)methyl]phosphonato(2-))(H2O)
  参考文献：
  名称：

  Three-, Two-, and One-Dimensional Metal Phosphonates Based on [Hydroxy(4-pyridyl)methyl]phosphonate:  M{(4-C₅H₄N)CH(OH)PO₃}(H₂O) (M = Ni, Cd) and Gd{(4-C₅H₄N)CH(OH)P(OH)O₂}₃·6H₂O

  摘要：

  Based on the [hydroxy(4-pyridyl)methyl]phosphonate ligand, three compounds with formula Ni{(4-C5H4N)CH(OH)PO3}(H2O) (1), Cd{(4-C5H4N)CH(OH)PO3}(H2O) (2), and Gd{(4-C5H4N)CH(OH)P(OH)O-2}(3)center dot 6H(2)O (3) have been synthesized under hydrothermal conditions. The crystal data for 1 are as follows: orthorhombic, space group Pbca, a = 8.7980(13) angstrom, b = 10.1982(15) angstrom, and c= 17.945(3) angstrom. For 2 the crystal data are as follows: monoclinic, space group C2/c, a = 23.344(6) angstrom, b = 5.2745(14) angstrom, c = 16.571(4) angstrom, and beta = 121.576(4)degrees. The crystal data for 3 are as follows: rhombohedral, space group r (3) over bar, a = 22.2714(16) angstrom, b = 22.2714(16) angstrom, and c = 9.8838(11) angstrom. Compound 1 adopts a three-dimensional pillared layered structure in which the inorganic layers made up of corner-sharing {NiO5N} octahedra and {CPO3} tetrahedra are connected by pyridyl groups. A two-dimensional layer structure is found in compound 2, which contains alternating inorganic double chains and pyridyl rings. Compound 3 has a one-dimensional chain structure where the Gd atoms are triply bridged by O-P-O linkages. The pyridyl nitrogen atom in 3 remains uncoordinated and is involved in the interchain hydrogen bonds. Magnetic susceptibility studies of 1 and 3 reveal that weak ferromagnetic interactions are mediated between Ni(II) centers in compound 1. For compound 3, the behavior is principally paramagnetic.

  DOI：

  10.1021/ic0484248