Premium
Crystal Structure of 1‐Phenyl‐3‐Methyl‐5‐Pyrazolone Perchlorate (ES‐1)
Author(s) -
ElShora A. I.,
Abdeen A. M.,
Gaballa G. A.
Publication year - 1993
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.2170280611
Subject(s) - orthorhombic crystal system , crystal structure , crystallography , isotropy , anisotropy , fourier transform , crystal (programming language) , chemistry , mathematics , physics , materials science , mathematical analysis , optics , computer science , programming language
The crystal of ES‐1 belongs to the orthorhombic system, space group Pbca. Unit cell parameters were determined by least squares method and found to be: a = 16.256(8), b = 15.359(8), and c = 9.918(5) Å. The structure was solved by direct methods using the program SHELX86. The refinement was carried out using isotropic thermal parameters then followed by several cycles of anisotropic least squares to a final value of R 0 = 0.073 for 1226 observed reflections. The hydrogen atoms were located from a difference Fourier map. Torsion angles calculation showed that rings A and B are planar as expected. All the calculations were carried out on a PC‐Computer at physics department, Tanta University.