Crystal structure of tetra­butyl­ammonium bromide–1,2-di­iodo-3,4,5,6-tetra­fluoro­benzene–di­chloro­methane (2/2/1)

Acta Crystallographica Section E: Crystallographic Communications

Korobkov, I.¹  Viger-Gravel, J.¹  Bryce, D.L.¹ 

[1] Department of Chemistry, University of Ottawa, D'Iorio Hall, 10 Marie Curie Private, Ottawa, Ontario, K1N 6N5, Canada

关键词: CRYSTAL STRUCTURE;    HALOGEN BONDS;    SHORT CONTACTS;    NONCOVALENT INTERACTION;   

DOI  :  10.1107/S2056989015006593

学科分类：数学（综合）

来源: International Union of Crystallography

【 摘 要 】

The crystallization of a 1:1 molar solution of 1,2-di­iodo-3,4,5,6-tetra­fluoro­benzene (o-DITFB) and tetra­butyl­ammonium bromide (n-Bu4NBr) from di­chloro­methane yielded pure white crystals of a halogen-bonded compound, C16H36N+·Br−·C6F4I2·0.5CH2Cl2 or [(n-Bu4NBr)(o-DITFB)]·0.5CH2Cl2. The compound may be described as a quaternary system and may be classified as a salt–cocrystal solvate. The asymmetric unit contains one mol­ecule of solvent, two o-DITFB mol­ecules, two cations (n-Bu4N+) and two crystallographically distinct bromide ions [θI⋯Br-⋯I = 144.18 (1) and 135.35 (1)°]. The bromide ion is a bidentate halogen-bond acceptor which inter­acts with two covalently bonded iodines (i.e. halogen-bond donors), resulting in a one-dimensional polymeric zigzag chain network approximately along the a axis. The observed short contacts and angles are characteristic of the non-covalent inter­action [dC—I⋯Br = 3.1593 (4)–3.2590 (5) Å; θC—I⋯Br = 174.89 (7) and 178.16 (7)°]. It is noted that iodine acts as both a halogen-bond donor and a weak CH hydrogen-bond acceptor, while the bromide ions act as acceptors for weak CH hydrogen bonds and halogen bonds.

【 授权许可】

CC BY