Hashimoto Shu, Miki Shintaro, Okuno Tsunehisa
Department of Systems Engineering, Wakayama University, Sakaedani, Wakayama, 640-8510, Japan.
IUCrdata. 2024 Apr 26;9(Pt 4):x240369. doi: 10.1107/S2414314624003699. eCollection 2024 Apr.
The cation of the title hydrated salt, CHBN ·I·HO, is a di-aza-borinane featuring substitution at the 1, 2, and 3 positions in the nitro-gen-boron six-membered heterocycle. The cation is approximately planar with a dihedral angle between the pyridyl ring and the di-aza-borinane ring system of 5.40 (5)°. In the crystal, the cations stack along [100] in an alternating head-to-tail manner, while the iodide ion and water mol-ecule form one-dimensional hydrogen-bonded chains beside the cation stack. The cation stacks and I-water chains are crosslinked by N-H⋯I and N-H⋯O hydrogen bonds.
标题水合盐CHBN·I·HO的阳离子是一种二氮杂硼烷,在氮硼六元杂环的1、2和3位有取代基。阳离子近似平面结构,吡啶环与二氮杂硼烷环系统之间的二面角为5.40 (5)°。在晶体中,阳离子沿[100]方向以头尾交替的方式堆积,而碘离子和水分子在阳离子堆积旁边形成一维氢键链。阳离子堆积和I-水链通过N-H⋯I和N-H⋯O氢键交联。