3-Methylthio-1,2,4-triazine: a comparison of experimental and theoretical structures

被引：1
|
作者：
Palmer, MH
Parsons, S
Smith, S
Blake, AJ
Guest, MF
机构：
[1] Univ Edinburgh, Dept Chem, Edinburgh EH9 3JJ, Midlothian, Scotland
[2] Univ Nottingham, Dept Chem, Nottingham NG7 2RD, England
[3] SERC, Daresbury Lab, CCLRC, TCS Div, Warrington WA4 4AD, Cheshire, England
来源：
ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS | 1998年 / 54卷
关键词：
D O I：
10.1107/S0108270197016533
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
;The theoretical equilibrium and X-ray crystallographic structures of 3-methyl-1,2,4-triazine, C4H5N3S, show a high level of agreement. The calculated charge distributions are analysed for each of four conformers; that with lowest energy is present both in the solid and in mesitylene solution, as shown by dipole-moment measurements.
引用
收藏
页码：550 / 553
页数：4
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