[NH3-5,5'-bis(ethylsulfanyl)-2,2'-bithiophene-NH3][PbI4] | 600176-72-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 双噻吩和低聚噻吩
• 英文名称: [NH3-5,5'-bis(ethylsulfanyl)-2,2'-bithiophene-NH3][PbI4]
• CAS: 600176-72-5
• 化学式: C₁₂H₁₈N₂S₄*I₄Pb
• 分子量: 1033.37
• InChiKey: XQGUYWJUHIVSDP-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -10.22
• 重原子数：
  23.0
• 可旋转键数：
  7.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  55.28
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  [NH3-5,5'-bis(ethylsulfanyl)-2,2'-bithiophene-NH3]Cl2 、 potassium iodide 、 lead(II) iodide 以 水 为溶剂， 生成 [NH3-5,5'-bis(ethylsulfanyl)-2,2'-bithiophene-NH3][PbI4] 、 [NH3-5,5'-bis(ethylsulfanyl)-2,2'-bithiophene-NH3][NH3-5,5'-bis(ethylsulfanyl)-2,2'-bithiophene-NH2][PbI5]
  参考文献：
  名称：

  Crystal structure of (NH3–R–NH3)(NH3–R–NH2)PbI5 (R=5,5′-bis(ethylsulfanyl)-2,2′-bithiophene): NH3+⋯NH2 interaction as a tool to reach densely packed organic layers in organic-inorganic perovskites

  摘要：

  In the layered (NH3-R-NH3)(NH3-R-NH2)PbI5 (R=5,5'-bis(etliylsulfanyl)-2,2'-bithiophene) organic-inorganic hybrid compound, a PbI53- 1D network of corner sharing octahedra defines ordered deficient perovskite layers separated by the organic sheets. The NH3+... NH2 interactions together with NH3+...I contacts, which take place at the inorganic-organic interface, favor rather strong (SS)-S-... intermolecular interactions between bithiophene units, compared to those found in purely organic compounds or in (NH3-R-NH3)PbI4. Crystal data: (C24H35S8N4)PbI5, Mr = 1477.73, monoclinic, P2(1/c), a = 17.553(2) Angstrom, b = 8.710(1) Angstrom, c = 27.122(5) Angstrom, beta = 97.57(2)degrees, V = 411 0(1) Angstrom, Z = 4. R = 0.053, R-w = 0. 119. (C) 2003 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.jssc.2003.10.014