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希夫氏碱2-(1-亚异丙基)硫代氨基脲的合成、晶体结构

Synthesis and Crystal Structure of Schiff Base 2 (1 methylethylidene) hydrazinecarbothioamide
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摘要 由丙酮与硫代氨基脲在乙醇中反应得到2-(1-亚异丙基)硫代氨基脲,并培养得到无色单晶。用X-射线衍射法测定了化合物的单晶结构。晶体属于三斜晶系,空间群P1,晶胞参数:a=6.2100(10),b=7.8530(10),c=7.9660(10),α=85.300(10)°,β=68.560(10)°,γ=70.240(10)°,V=339.92(8)3,Z=2,Mr=131.20,Dc=1.282mg/m3,μ=0.378mm-1,F(000)=140,在5.50°≤2θ≤57.98°范围内用ω-2θ扫描方式进行扫描共收集到2032个衍射点,其中1458个(F0>4σ(F0))可观察点用于结构解析和修改。R=0.0303,wR=0.0876(Δ/σ)max=-0.002,W=1/[σ2(F02)]+(0.0620P)2,P=(max(F20,0)+2F2c)/3,S=1.009。 Schiff base 2 (1 methylethylidene) hydrazinecarbothioamide was synthesized from the reaction of acetone with hydrazine carbothioamide in ethanol and its colorless single crystals were obtained. The crystal structure was determined by X ray diffration method.The crystal is included in the tricilinic system.space group is P1,unit cell data: a =6 210 0(10), b =7 853 0(10), c =7 966 0(10), α =85 300(10)°, β =68 560(10)°, γ =70 240(10)°, V =339 92(8) 3, Z =2, Mr =131 20, Dc =1 282 mg/m 3, μ =0 378 mm 1 , F(000) =140, In the range of 5 50°≤2θ≤57 98°,using ω 2θ scanning mode,a total of 203 2 reflections are collected,in which 1 458 independent observed reflections( F 0 >4σ( F 0 )) are used for structure analysis and modification.Final R=0 030 3,wR =0 087 6,(Δ/σ)max= 0 002, W=1/[σ 2(F 0 2)]+(0 062 0P) 2,P =(max( F 2 0,0)+2F 2 c)/3,S =1 009。
出处 《广西科学》 CAS 1999年第1期22-24,共3页 Guangxi Sciences
基金 国家自然科学基金 广西自然科学基金
关键词 亚异丙基 硫代氨基脲 合成 晶体结构 席夫碱 methylethylidene) hydrazinecarbothioamide, synthesis,crystal structure
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