Cocrystals of thiourea with 4‐nitropyridine N‐oxide, C₅H₄N₂O₃·2CH₄N₂S, (I), and 3‐bromopyridine N‐oxide, C₅H₄BrNO·CH₄N₂S, (II), crystallize in the monoclinic space group P2₁/c. In the crystals, molecules of both components are linked by N—H…O hydrogen bonds, creating R₂¹(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.

中文翻译：

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新型硫脲N-氧化物共晶体中的C-Br ... S卤素键：能量和QTAIM参数分析。

硫脲与4-硝基吡啶N-氧化物，C ₅ H ₄ N ₂ O ₃ ·2CH ₄ N ₂ S，（I）和3-溴吡啶N-氧化物，C ₅ H ₄ BrNO·CH ₄ N ₂ S的共晶体， （II），在单斜空间群P 2 ₁ / c中结晶。在晶体中，两种成分的分子都通过NH…O氢键连接，形成R ₂ ¹（6）合成子。N的溴取代基（II）中的氧化成分是C-Br…S卤素与硫脲分子键合的中心。进行了基于量子化学方法（分子中原子的量子理论，QTAIM）和分子中原子（AIM）理论的计算，以更详细地描述观察到的卤素键相互作用类型。