Crystal structure of 2-chloro-1,3-(2,6-diiso­propyl­phen­yl)-4,5-dihydro-1H-imidazol-3-ium tetra­kis­(3,5-tri­fluoro­methyl­phen­yl)borate

Acta Crystallographica Section E: Crystallographic Communications

Masuda, J.D.¹  Stack, D.L.¹ 

[1] The Atlantic Centre for Green Chemistry and the Department of Chemistry, Saint Mary's University, Halifax, Nova Scotia, B3H 3C3, Canada

关键词: CRYSTAL STRUCTURE;    N-HETEROCYCLIC CARBENE;    NHC;    2-CHLORO IMIDAZOLIDINIUM;    BORATE;   

DOI  :  10.1107/S2056989016014584

学科分类：数学（综合）

来源: International Union of Crystallography

【 摘 要 】

The title compound, C27H38ClN2+·C32H12BF24−, was synthesized by reacting the product formed from a previous reaction between 1,3-bis­(2,6-diiso­propyl­phen­yl)imidazolinium-2-carboxyl­ate (SIPrCO2), and SOCl2, with sodium tetra­kis­[3,5-bis­(tri­fluoro­meth­yl)phen­yl]borate (NaBARF). In the cation, the imidazole ring is in a half-chair conformation and the formerly carbene carbon atom is bonded in a distorted trigonal–planar geometry with N—C—Cl angles of 122.96 (16) and 122.21 (16)° and an N—C—N angle of 114.83 (18)°. In the crystal, weak C—H⋯F hydrogen bonds link the cations and anions, forming a three-dimensional network. In addition, a short Cl⋯F contact of 3.213 Å and several short F⋯F contacts less than the sum of the van der Waals radii [1.47 Å + 1.47 Å = 2.94 Å] are observed. The F atoms of two of the CF3 groups were refined as disordered over four sets of sites.

【 授权许可】

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