Hajjar Christelle, Ovens Jeffrey S, Bryce David L
Department of Chemistry and Biomolecular Sciences, University of Ottawa, Ottawa, ON K1N6N5, Canada.
IUCrdata. 2021 Oct 13;6(Pt 10):x211044. doi: 10.1107/S2414314621010440. eCollection 2021 Oct.
The single-crystal structure of the title compound, CHN·2CFI, features a moderately strong halogen bond between one of the three crystallographically distinct iodine atoms and the nitro-gen atom. The iodine-nitro-gen distance is 2.820 (3) Å, corresponding to 80% of the sum of their van der Waals radii. The C-I⋯N halogen bond angle is 178.0 (1)°, consistent with the linear inter-action of nitro-gen a σ-hole opposite the carbon-iodine covalent bond. The other two iodine atoms do not engage in halogen bonding. Some weak C-H⋯F and -H⋯I interactions are also observed. The complete piperazine molecule is generated by symmetry.
标题化合物CHN·2CFI的单晶结构显示,在三个晶体学上不同的碘原子之一与氮原子之间存在中等强度的卤素键。碘-氮距离为2.820 (3) Å,相当于它们范德华半径之和的80%。C-I⋯N卤素键角为178.0 (1)°,这与氮与碳-碘共价键对面的σ-空穴的线性相互作用一致。另外两个碘原子不参与卤素键合。还观察到一些弱的C-H⋯F和C-H⋯I相互作用。完整的哌嗪分子由对称性产生。