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Powder study of propanthioamide dervative C 8 H 6 N 2 S 2
Author(s) -
Dinnebier R. E.,
Moustafa A. M.
Publication year - 2009
Publication title -
crystal research and technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.377
H-Index - 64
eISSN - 1521-4079
pISSN - 0232-1300
DOI - 10.1002/crat.200800503
Subject(s) - crystallography , molecule , annealing (glass) , rietveld refinement , derivative (finance) , crystal structure , resolution (logic) , high resolution , hydrogen bond , chemistry , diffraction , x ray crystallography , powder diffraction , materials science , analytical chemistry (journal) , physics , optics , computer science , organic chemistry , remote sensing , artificial intelligence , financial economics , economics , geology , composite material
The crystal structure of 2‐cyano‐3‐(2‐thienyl)prop‐2‐enethioamide (C 8 H 6 N 2 S 2 ), 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 Å. Rietveld refinement yielded an R WP value of 4.02% ( P2 1 /a , a = 15.8174(2) Å, b = 5.6502(1) Å, c = 11.0952(1) Å, β = 116.9923(7)°, V = 883.6(5) Å 3 , Z = 4). The molecules are stacked in parallel layers and are stabilized by hydrogen bonds. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)