Synthesis and Crystal Structure of Nitrogen-rich Compound: 2,5,2′-triazido-1,1′-azo-1,3,4-triazole
Synthesis and Crystal Structure of Nitrogen-rich Compound: 2,5,2′-triazido-1,1′-azo-1,3,4-triazole
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DOI：
10.1007/s10870-008-9411-1
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发表时间：
2009
影响因子：
0.8
通讯作者：
Shenghui Li;Hong Shi;Chenghui Sun;Xiao-Tong Li;S. Pang;Yongzhong Yu;Xinqi Zhao
中科院分区：
文献类型：
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作者：
Shenghui Li;Hong Shi;Chenghui Sun;Xiao-Tong Li;S. Pang;Yongzhong Yu;Xinqi Zhao
以2，5，2 ′-三氯-1，1 ′-偶氮-1，3，4-三唑（1）为原料，与叠氮化钠反应，合成了标题化合物2，5，2 ′-三氮基-1，1 ′-偶氮-1，3，4-三唑（2）。用单晶X射线衍射法测定了其晶体结构。晶体属三斜晶系，空间群P −1，a = 6.6604（13）<$，b= 6.7035（13）<$，c= 12.916（3）<$，α = 98.13（3）°，β= 95.56（3）°，γ = 106.48°V= 541.68（18）<$3，Z= 2，C4 HN 17，Mr= 287.22，Dc = 1.761 g cm−3，F（000）= 288，μ（MoKa）= 0.140 mm−1，最终R = 0.0553，wR = 0.1541。X-射线衍射分析表明，标题化合物中的偶氮π键沿着假设的N 4部分的离域性比（E）-1，2-bis中的强标题化合物2，5，2 ′-三氮基-1，1 ′-偶氮-1，3，4-三唑是由2，5，2 ′-三氯-1，1 ′-偶氮-1，3，4-三唑与叠氮化钠。用单晶X射线衍射法测定了其晶体结构。X-射线衍射分析表明，与（E）-1，2-双（2，6-二叠氮基-9-氮杂双环[3.3.1]壬-9-基）二氮烯相比，标题化合物中的偶氮π键沿着假定的N4部分有更强的离域作用。
AbstractThe title compound 2,5,2′-triazido-1,1′-azo-1,3,4-triazole(2)has been synthesized by the reaction of 2,5,2′-trichloro-1,1′-azo-1,3,4-triazole(1) with sodium azide. Its crystal structure was determined by single-crystal X-ray diffraction. It crystallizes in triclinic, space groupP−1 witha= 6.6604(13) Å,b= 6.7035(13) Å,c= 12.916 (3) Å, α = 98.13(3)°,β= 95.56(3)°, γ = 106.48°V= 541.68(18) Å3,Z= 2, C4HN17,Mr= 287.22,Dc= 1.761 g cm−3,F(000) = 288 andμ(MoKa) = 0.140 mm−1, the finalR= 0.0553 andwR= 0.1541. X-ray analysis indicates a stronger delocalization of the azo π bond along the hypothetical N4moiety within the title compound than those in(E)-1,2-bis(2,6-diazido-9- azabicyclo[3.3.1]nonan-9-yl)diazene.Index abstractThe title compound 2,5,2′-triazido-1,1′-azo-1,3,4-triazole has been synthesized by the reaction of 2,5,2′-trichloro-1,1′-azo-1,3,4-triazole with sodium azide. Its crystal structure was determined by single-crystal X-ray diffraction. X-ray analysis indicates a stronger delocalization of the azo π bond along the hypothetical N4 moiety within the title compound than those in(E)-1,2-bis(2,6-diazido-9-azabicyclo[3.3.1] nonan-9-yl)diazene.