Powder study of propanthioamide dervative C8H6N2S2

被引：1
作者：
Dinnebier, R. E. [1 ]
Moustafa, A. M. [1 ,2 ]
机构：
[1] Max Planck Inst Solid State Res, D-70569 Stuttgart, Germany
[2] Natl Res Ctr, Solid State Dept, Div Phys, Giza, Egypt
来源：
CRYSTAL RESEARCH AND TECHNOLOGY | 2009年 / 44卷 / 03期
关键词：
X-ray diffraction; structure determination; X-RAY; DIFFRACTION; RELIABILITY; DERIVATIVES; REFINEMENT; CRITERION;
D O I：
10.1002/crat.200800503
中图分类号：
O7 [晶体学];
学科分类号：
0702 ; 070205 ; 0703 ; 080501 ;
摘要：
The crystal structure of 2-cyano-3-(2-thienyl)prop-2-enethioamide (C8H6N2S2), a propanethioamide derivative was solved from high resolution laboratory X-ray powder diffraction data collected at ambient conditions. Structure determination was performed by means of the global optimization method of simulated annealing at a resolution of 1.5 angstrom. Rietveld refinement yielded an R-wp value of 4.02% (P2(1)/a, a = 15.8174(2) angstrom, b = 5.6502(1) angstrom, c = 11.0952(1) angstrom, beta = 116.9923(7)degrees, V= 883.6(5) angstrom(3), Z=4). The molecules are stacked in parallel layers and are stabilized by hydrogen bonds. (c) 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
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页码：346 / 350
页数：5
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