| 1037269-47-8

• 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: 1037269-47-8
• 化学式: C₅H₅N*Fe*H₂O₄P*H₂O₇P₂
• 分子量: 407.895
• InChiKey: LDGJJTQRNUWSJO-UHFFFAOYSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  -2.56
• 重原子数：
  21.0
• 可旋转键数：
  2.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  223.43
• 氢给体数：
  4.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  、 水 以 盐酸 为溶剂， 生成
  参考文献：
  名称：

  Supramolecular open-framework based on 1-D iron phosphate–diphosphate chains assembled through hydrogen bonding

  摘要：

  Fe(H2PO4)(H2P2O7)center dot C5H5N, a new iron(III) phosphate with an open-framework has been synthesized hydrothernially Using pyridine as organic template. The crystal structure was solved ab initio using conventional powder X-ray diffraction data. The unit cell is orthorhorribic, a = 9.5075(2), b = 10.1079(1), c = 13.3195(2) angstrom, space group P2(1)2(1)2(1), Z = 4. The structure consists of FeO6 octahedra joined by H2PO4 and H2P2O7 groups forming linear chains interconnected by hydrogen bonding to give rise to a supramolecular framework enclosing tunnels in which the pyridine molecules reside. (C) 2008 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.jssc.2008.02.012
• 作为产物：
  描述：

  吡啶 、 iron(III) chloride hexahydrate 、 磷酸 以 水 为溶剂， 生成
  参考文献：
  名称：

  Supramolecular open-framework based on 1-D iron phosphate–diphosphate chains assembled through hydrogen bonding

  摘要：

  Fe(H2PO4)(H2P2O7)center dot C5H5N, a new iron(III) phosphate with an open-framework has been synthesized hydrothernially Using pyridine as organic template. The crystal structure was solved ab initio using conventional powder X-ray diffraction data. The unit cell is orthorhorribic, a = 9.5075(2), b = 10.1079(1), c = 13.3195(2) angstrom, space group P2(1)2(1)2(1), Z = 4. The structure consists of FeO6 octahedra joined by H2PO4 and H2P2O7 groups forming linear chains interconnected by hydrogen bonding to give rise to a supramolecular framework enclosing tunnels in which the pyridine molecules reside. (C) 2008 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.jssc.2008.02.012