We report a rare case of a 2:2:1 ternary cocrystal consisting of two trithiocyanuric acid molecules, two bis(pyridin-4-yl) sulfide molecules and 1,4-bis(pyridin-4-yl)tetrasulfane, namely, 1,3,5-triazinane-2,4,6-trithione–4-(pyridin-4-ylsulfanyl)pyridine–1,4-bis(pyridin-4-yl)tetrasulfane (2/2/1), 2C₃H₃N₃S₃·2C₁₀H₈N₂S·C₁₀H₈N₂S₄. This interesting crystal structure with five neutral molecules per asymmetric unit was synthesized and characterized by means of X-ray diffraction (XRD) experiments and quantum-chemical modelling. Among various specific interactions, hydrogen and halogen bridges have a significant role in stabilizing the crystal structure. In particular, the role played by stacking interactions has been revealed by structure analysis and theoretical calculations. Crystallization was spontaneous and reproducible. One of the components, 1,4-bis(pyridin-4-yl)tetrasulfane, has been characterized by XRD for the first time.

中文翻译：

---

吡啶硫化物和三硫氰尿酸的2:2:1三元共晶的罕见案例

我们报告了一种罕见的 2:2:1 三元共晶，由两个三硫氰尿酸分子、两个双（吡啶-4-基）硫化物分子和 1,4-双（吡啶-4-基）四硫烷组成，即 1 ,3,5-triazinane-2,4,6-trithione–4-(pyridin-4-ylsulfanyl)pyridine–1,4-bis(pyridin-4-yl)tetrasulfane (2/2/1), 2C ₃ H ₃ N ₃ S ₃ ·2C ₁₀ H ₈ N ₂ S·C ₁₀ H ₈ N ₂ S ₄. 通过 X 射线衍射 (XRD) 实验和量子化学建模，合成并表征了每个不对称单元具有五个中性分子的有趣晶体结构。在各种特定的相互作用中，氢和卤素桥在稳定晶体结构方面具有重要作用。特别是，结构分析和理论计算揭示了堆叠相互作用所起的作用。结晶是自发的和可重现的。其中一种组分 1,4-双（吡啶-4-基）四硫烷首次通过 XRD 进行表征。