Fe(2,2'-bipyridine)(HPO4)(H2PO4) Fe(C5H4N)2(HPO4)(H2PO4), monoclinic, P21/C | 876348-08-2

• 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: Fe(2,2'-bipyridine)(HPO4)(H2PO4) Fe(C5H4N)2(HPO4)(H2PO4), monoclinic, P21/C
• 英文别名: Fe(2,2'-bipyridine)(HPO4)(H2PO4)；Fe(2,2'-bipy)(HPO4)(H2PO4)
• CAS: 876348-08-2
• 化学式: C₁₀H₈N₂*Fe*HO₄P*H₂O₄P
• 分子量: 405.0
• InChiKey: YZJMVPNGDVGJFB-UHFFFAOYSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  -1.61
• 重原子数：
  23.0
• 可旋转键数：
  1.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  189.79
• 氢给体数：
  3.0
• 氢受体数：
  7.0

反应信息

• 作为产物：
  描述：

  2,2'-联吡啶 、 iron(III) chloride hexahydrate 、 ammonium dihydrogen phosphate 、 磷酸 在 ethylene glycol 作用下， 以 水 为溶剂， 以90%的产率得到Fe(2,2'-bipyridine)(HPO4)(H2PO4) Fe(C5H4N)2(HPO4)(H2PO4), monoclinic, P21/C
  参考文献：
  名称：

  Synthesis and structural characterization of two polymorphs of Fe(2,2′-bpy)(HPO4)(H2PO4)

  摘要：

  Two polymorphs of an organic-inorganic hybrid compound, Fe(2,2'-bpy)(HPO4)(H2PO4) (1 and 2) (2,2'-bpy = 2,2'-bipyridine),. have been synthesized by hydrothermal methods and structurally characterized by single-crystal X-ray diffraction, thermogravimetric analysis, and magnetic susceptibility. Crystal data are as follows: Polymorph 1, monoclinic, space group P2(1)/n (No. 14), a = 10.904(2)angstrom, b = 6.423(1)angstrom, c = 19.314(3)angstrom, beta 101.161(3)degrees, and Z = 4; Polymorph 2, monoclinic, space group P2(1)/c (No. 14), a = 11.014(1)angstrom, b = 15.872(2)angstrom, c = 8.444(1)angstrom, beta 109.085(3)degrees, and Z = 4. Polymorph I adopts a chain structure in which each iron atom is coordinated by two nitrogen atoms from 2,2'-bpy ligand and four phosphate oxygen atoms. These infinite chains are extended into a 3-D supramolecular array via pi-pi stacking interactions of the lateral 2,2'-bpy ligands. The structure of polymorph 2 consists of the same building units, namely FeO4N2 octahedron, HPO4 and H2PO4 tetrahedra, and 2,2'-bpy ligand, which are linked through their vertices forming an undulated sheetlike structure with 4,12 network. Adjacent layers are extended into a 3-D array via pi-pi stacking interactions of the aromatic groups. Magnetic susceptibility measurement results confirm that the iron atoms in both compounds are present in the +3 oxidation state. (c) 2006 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.jssc.2006.05.035