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化学学报
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化学学报 ›› 1979, Vol. 37 ›› Issue (4): 255-260. 上一篇    下一篇

论文

2-(2’-噻唑偶氮)-5-二乙胺基酚的晶体结构

陈忠国1, 张泽莹1, 邵美成1, 童沈阳2   

  1. 1. 北京大学化学系结构化学研究室;
    2. 北京大学化学系分析化学研究室
  • 投稿日期:1979-05-07 发布日期:2013-06-03

THE CRYSTAL STRUCTURE OF 2(2’-THIAZOLAZO)-5-DIETHYLAMINOPHENOL

CHEN ZHONG-GUO1, ZHANG ZE-YING1, SHAO MEI-CHEN1, TONG SHEN-YANG2   

  1. 1. Structural Chemistry Laboratory Department of Chemistry, Beijing University;
    2. Analytical Chemistry Group, Department of Chemistry, Beijing University
  • Received:1979-05-07 Published:2013-06-03

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用Philips PW-1100型单晶衍射仪收集了2-(2'-噻唑偶氮)-5-二乙胺基酚晶体的三维衍射数据.应用最小函数法和直接法测定了晶体结构.在衍射仪上测得晶胞常数 a=20.018(±0.005)Å,b=8.894(±0.03)Å,c=7.658(±0.002)Å,z=4.空间群为P212121.原子的坐标参数、温度因子参数及非氢原子的各向异性温度因子参数一起进行了全矩阵最小二乘修正,最后R因子为0.072,加权以后 RW 为0.051.晶体结构分析结果表明:二乙胺基有效地参与了共轭体系,使二乙胺基的强助色性能得到了很好的解释.

The crystal structure of the compound C13H16N4OS has been determined from three dimensional intensities measured with an automatic Philips PW-1100 single crystal diffractometer.It has an orthorhombic unit cell with a=20.018±0.005Å,b=8.894±0.003Åc=7.658±0.002Åz=4.The space group is D42.The atraotnre is solved by minimum function method and direct phase determination with Multan.The positional and vibrational parameters with anisotropic temperature factors for the non-hydrogen atoms arc refined by full-matrix least square calculations to a final R=0.072 and RW=0.051.The result of struo Wral analysis establishes beyond doubt that the diethyla.mino group is a rather strong angochrome group.