[4,4'-bipyridinediium][Zn(NCS)4] | 299188-80-0

• 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: [4,4'-bipyridinediium][Zn(NCS)4]
• CAS: 299188-80-0
• 化学式: C₄N₄S₄Zn*C₁₀H₁₀N₂
• 分子量: 455.928
• InChiKey: KEASWNRGNJXHFC-UHFFFAOYSA-P

计算性质

• 辛醇/水分配系数(LogP)：
  3.61
• 重原子数：
  25
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  161
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  硫氰酸铵 、 zinc(II) nitrate hexahydrate 、 4,4'-bipyridinium nitrate 以 乙醇 、 水 为溶剂， 以88%的产率得到[4,4'-bipyridinediium][Zn(NCS)4]
  参考文献：
  名称：

  Organic–inorganic hybrid materials assembled through weak intermolecular interactions. Synthesis, structures and non-linear optical properties of [4,4′-bipyH2][M(NCS)4] (M = Mn2+, Co2+ or Zn2+; 4,4′-bipy = 4,4′-bipyridine)

  摘要：

  Three compounds [4,4′-bipyH2][M(NCS)4] (M = Mn2+, Co2+ or Zn2+; 4,4′-bipy = 4,4′-bipyridine) were obtained from the reactions of 4,4′-bipy with M(SCN)2 in acidic solution and their crystal structures determined by single-crystal X-ray diffraction. All crystallise isomorphously in the chiral orthorhombic space group P21212. The tetrahedral [M(NCS)4]2− anions are inter-connected by S⋯S contacts (ca. 3.63 Å) and are hydrogen bonded with the diprotonated [4,4′-bipyH2]2+ cations [N⋯S 3.241 Å in 1; 3.235 Å in 2; 3.239 Å in 3] to form two-dimensional, highly wavy networks with hourglass-shaped cavities (ca. 12.3 Å long; 9.4 Å wide at the ends, 6.8 Å at the waist). These two-dimensional networks are stacked with each other to furnish a channel accommodating the diprotonated [4,4′-bipyH2]2+ cations. The three organic–inorganic hybrid compounds are thermally stable with melting points above 230 °C. The powder second harmonic generation efficiencies were measured as moderate.

  DOI：

  10.1039/b001323o