| 1097730-92-1

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机磷酸及其衍生物
• CAS: 1097730-92-1
• 化学式: CH₃O₃P*Fe*H₂O
• 分子量: 172.829
• InChiKey: FHHIQUHRRXCMOB-XCGASPPOSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -2.3
• 重原子数：
  7.0
• 可旋转键数：
  1.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  94.69
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为产物：
  描述：

  Methyl(CD3)phosphonic acid 、 重水 、 iron(II) sulfate 在 deuterated urea 作用下， 以 重水 为溶剂， 生成
  参考文献：
  名称：

  Neutron powder diffraction study of the layer organic–inorganic hybrid iron(II) methylphosphonate-hydrate, Fe[(CD3PO3)(D2O)]

  摘要：

  The crystal and magnetic structures of the hybrid organic-inorganic layer compound Fe[(CD3PO3)(D2O)] have been studied by neutron powder diffraction as a function of temperature down to 1.5 K. The neutron diffraction pattern recorded at 200 K shows that the fully deuterated compound crystallizes in one of the two known forms of the undeuterated Fe[(CH3PO3)(H2O)]. The crystal structure is orthorhombic, space group Pmn2(1), with the following unit-cell parameters: a = 5.7095(1) angstrom, b = 8.8053(3) angstrom and c = 4.7987(1) angstrom; Z = 2. The crystal structure remains unchanged on cooling from 200 to 1.5K Moreover, at low temperature, Fe[(CD3PO3)(D2O)] shows a commensurate magnetic structure (k = (0,0,0)). As revealed by bulk susceptibility measurements oil Fe[(CH3PO3)(H2O)] the magnetic structure corresponds to a canted antiferromagnet with a critical temperature T-N = 25 K. Neutron powder diffraction reveals that below T-N = 23.5 K the iron magnetic moments in Fe[(CD3PO3D2O)] are antiferromagnetically coupled and oriented along the b-axis, perpendicular to the inorganic layers. No ferromagnetic component is observable in the neutron powder diffraction experiment, due to its too small value (<0.1 mu(B)). (C) 2008 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.jssc.2008.07.032