Wzgarda-Raj Kinga, Rybarczyk-Pirek Agnieszka J, Wojtulewski Sławomir, Palusiak Marcin
Department of Physical Chemistry, Faculty of Chemistry, University of Lodz, Pomorska 163/165, Lodz 90-236, Poland.
Institute of Chemistry, University of Bialystok, Ciolkowskiego 1K, Bialystok 15-245, Poland.
Acta Crystallogr C Struct Chem. 2020 Feb 1;76(Pt 2):170-176. doi: 10.1107/S2053229620000947. Epub 2020 Jan 29.
Cocrystals of thiourea with 4-nitropyridine N-oxide, CHNO·2CHNS, (I), and 3-bromopyridine N-oxide, CHBrNO·CHNS, (II), crystallize in the monoclinic space group P2/c. In the crystals, molecules of both components are linked by N-H...O hydrogen bonds, creating R(6) synthons. The bromine substituent of the N-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.
