Wzgarda-Raj Kinga, Olszewski Adrian, Palusiak Marcin
University of Lodz, Faculty of Chemistry, Department of Physical Chemistry, Pomorska 163/165, 90-236 Lodz, Poland.
University of Lodz, Faculty of Chemistry, Tamka 12, 91-403 Lodz, Poland.
Acta Crystallogr C Struct Chem. 2024 Aug 1;80(Pt 8):434-439. doi: 10.1107/S2053229624006259. Epub 2024 Jul 19.
Cocrystals of thiourea with pyrazine N-oxide as thiourea-pyrazine N-oxide (2/1), CHNO·2CHNS, (I), and with phenazine as thiourea-phenazine (6/7), 7CHN·6CHNS, (II), both crystallize in the monoclinic space group P2/c. In the crystalline state, molecules of both components are linked by N-H...N hydrogen bonds. In addition, there are R(8) hydrogen-bond synthons between thiourea molecules in both crystal structures. Furthermore, bifurcated hydrogen bonds between the -NH groups in the thiourea molecule and the N and O atoms in the N-oxide ring [in (I)], as well as the N atom in the central phenazine ring [in (II)], play a significant role in both structures. This emerging motif was thoroughly examined using quantum chemistry methods.
硫脲与吡嗪 N - 氧化物形成的共晶体，即硫脲 - 吡嗪 N - 氧化物（2/1），CHNO·2CHNS，（I），以及与吩嗪形成的共晶体硫脲 - 吩嗪（6/7），7CHN·6CHNS，（II），二者均结晶于单斜空间群 P2/c 中。在晶体状态下，两种组分的分子通过 N - H...N 氢键相连。此外，在两种晶体结构中，硫脲分子之间还存在 R(8) 氢键合成子。再者，硫脲分子中的 -NH 基团与 N - 氧化物环中的 N 和 O 原子 [在（I）中]，以及中心吩嗪环中的 N 原子 [在（II）中] 之间的分叉氢键，在两种结构中均起着重要作用。利用量子化学方法对这一新兴基序进行了深入研究。
