The pyridine—bromine trifluoride (1/1) complex was synthesized and characterized. It crystallizes in the monoclinic space group C2/c with a = 6.9044(9), b = 14.769(2), c = 6.9665(9) Å, β = 111.686(9)°, V = 660.12(16) ų, Z = 4 at 100 K. The crystal structure consists of isolated non-planar molecules linked via CH⋯F hydrogen bonds. The obtained results were confirmed by quantum chemical calculations, vibrational and NMR spectroscopy. Calculations of an isolated molecule in the gas phase showed that a planar conformation of the molecule with intramolecular CH⋯F hydrogen bonds is stable.

中文翻译：

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吡啶-三氟化溴（1/1）配合物[py∙BrF ₃ ]的合成与表征

合成了吡啶-三氟化溴（1/1）配合物并进行了表征。该晶体为单斜空间群C ^ 2 / C ^与一个 = 6.9044（9），b  = 14.769（2），C ^  = 6.9665（9）埃，β  = 111.686（9）°，V  = 660.12（16）一种³，ž  = 4，在100 K的晶体结构由通过C连接的分离的非平面分子的ħ⋯˚F氢键。所得结果通过量子化学计算，振动和NMR光谱证实。气相中分离出的分子的计算表明该分子与分子内C的平面构象H⋯F氢键稳定。