2,2,6,6-四甲基哌啶-1-溴化铵与1,2,3,4-四氟-5,6-二碘苯超分子聚集体的晶体结构和 Hirshfeld 表面分析
Crystal structure and Hirshfeld surface analysis of supra-molecular aggregate of 2,2,6,6-tetra-methyl-piperidin-1-ium bromide with 1,2,3,4-tetra-fluoro-5,6-di-iodo-benzene.
作者信息
Gurbanov Atash V, Hökelek Tuncer, Mammadova Gunay Z, Hasanov Khudayar I, Javadzade Tahir A, Belay Alebel N
机构信息
Excellence Center, Baku State University, Z. Xalilov Str. 23, AZ 1148 Baku, Azerbaijan.
Scientific Research Center, Baku Engineering University, Hasan Aliyev Str. 120, Baku, Absheron AZ0101, Azerbaijan.
出版信息
Acta Crystallogr E Crystallogr Commun. 2025 Jan 1;81(Pt 1):53-57. doi: 10.1107/S2056989024011502.
The asymmetric unit of the title compound, CHN·Br·CFI, contains one 2,2,6,6 tetra-methyl-piperidine-1-ium cation, one 1,2,3,4-tetra-fluoro-5,6-di-iodo-benzene mol-ecule, and one uncoordinated bromide anion. In the crystal, the bromide anions link the 2,2,6,6-tetra-methyl-piperidine mol-ecules by inter-molecular C-H⋯Br and N-H⋯Br hydrogen bonds, leading to dimers, with the coplanar 1,2,3,4-tetra-fluoro-5,6-di-iodo-benzene mol-ecules filling the space between them. There is a π-π interaction between the almost parallel benzene rings [dihedral angle = 10.5 (2)°] with a centroid-to-centroid distance of 3.838 (3) Å and slippage of 1.468 Å. No C-H⋯π(ring) inter-actions are observed. A Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are from H⋯F/F⋯H (23.8%), H⋯H (22.6%), H⋯Br/Br⋯H (17.3%) and H⋯I/I⋯H (13.8%) inter-actions. Hydrogen bonding and van der Waals inter-actions are the dominant inter-actions in the crystal packing.
标题化合物CHN·Br·CFI的不对称单元包含一个2,2,6,6-四甲基哌啶-1-鎓阳离子、一个1,2,3,4-四氟-5,6-二碘苯分子和一个未配位的溴离子。在晶体中，溴离子通过分子间C—H⋯Br和N—H⋯Br氢键连接2,2,6,6-四甲基哌啶分子，形成二聚体，共面的1,2,3,4-四氟-5,6-二碘苯分子填充在它们之间的空间。几乎平行的苯环之间存在π-π相互作用[二面角 = 10.5 (2)°]，质心间距为3.838 (3) Å，滑移距离为1.468 Å。未观察到C—H⋯π(环)相互作用。 Hirshfeld表面分析表明，晶体堆积中最重要的贡献来自H⋯F/F⋯H (23.8%)、H⋯H (22.6%)、H⋯Br/Br⋯H (17.3%)和H⋯I/I⋯H (13.8%)相互作用。氢键和范德华相互作用是晶体堆积中的主要相互作用。
Zotero 插件