Author:
Wzgarda-Raj Kinga,Rybarczyk-Pirek Agnieszka J.,Wojtulewski Sławomir,Palusiak Marcin
Abstract
Cocrystals of thiourea with 4-nitropyridineN-oxide, C5H4N2O3·2CH4N2S, (I), and 3-bromopyridineN-oxide, C5H4BrNO·CH4N2S, (II), crystallize in the monoclinic space groupP21/c. In the crystals, molecules of both components are linked by N—H...O hydrogen bonds, creatingR21(6) synthons. The bromine substituent of theN-oxide component in (II) is a centre for C—Br...S halogen bonding to the thiourea molecule. Computations based on quantum chemistry methods (quantum theory of atoms in molecules, QTAIM) and atoms in molecules (AIM) theory were performed for a more detailed description of the observed type of halogen-bonding interaction.
Publisher
International Union of Crystallography (IUCr)
Subject
Materials Chemistry,Inorganic Chemistry,Physical and Theoretical Chemistry,Condensed Matter Physics
Cited by
7 articles.
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