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Crystal Structure of Tetra-Butyl-Ammonium bromide-1,2-di-iodo-3,4,5,6-tetra-fluoro-benzene-di-chloro-methane (2/2/1)

Crystal Structure of Tetra-Butyl-Ammonium bromide-1,2-di-iodo-3,4,5,6-tetra-fluoro-benzene-di-chloro-methane (2/2/1)

Jasmine Viger-Gravel, Ilia Korobkov, David L Bryce

Acta Crystallogr E Crystallogr Commun. 2015 Apr 9;71(Pt 5):o286-7.

PMID: 25995907

Abstract:

The crystallization of a 1:1 molar solution of 1,2-di-iodo-3,4,5,6-tetra-fluoro-benzene (o-DITFB) and tetra-butyl-ammonium bromide (n-Bu4NBr) from di-chloro-methane 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 mol-ecule of solvent, two o-DITFB mol-ecules, 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 inter-acts 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 inter-action [d C-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.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP12124979	Ammonium bromide		12124-97-9	Price

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