Unexpected molecular structure from laboratory powder diffraction dataстатья
Статья опубликована в высокорейтинговом журнале
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Аннотация:In the framework of a thorough study of the reactions of C-(2,4,6-trinitrophenyl) azomethines with various nucleophiles, the crystal and molecular structures of three compounds, namely 2,4-dinitro-N-phenyl-6-(phenylazo)benzamide, (I), N-(2-methoxyphenyl)-2-(2-methoxyphenylazo)-4,6-dinitrobenzamide, (II), and N-methyl-2,4-dinitro-N-phenyl-6-(phenylazo) benzamide, (III), were determined from low-resolution laboratory powder diffraction data. The crystal structure determination of (I), starting from erroneous two-dimensional structures, produced the correct solution as a result of the use of a combination of a systematic grid search and bond-restrained Rietveld refinement. The obtained molecular structure of (I) was quite unexpected. Based on the correct molecular structure of (I), the crystal structures of ( II) and (III) were routinely solved by the grid search technique.