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

The title compound, C(27)H(38)ClN(2) (+)·C(32)H(12)BF(24) (−), was synthesized by reacting the product formed from a previous reaction between 1,3-bis­(2,6-diiso­propyl­phen­yl)imidazolinium-2-carboxyl­ate (SIPrCO(2)), and SOCl(2), with sodium tetra­kis­[3,5-bis­(tri­fluoro­meth­yl)phen­yl]borate (N...

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Detalles Bibliográficos
Autores principales: Stack, Darcie L., Masuda, Jason D.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2016
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5050779/
https://www.ncbi.nlm.nih.gov/pubmed/27746944
http://dx.doi.org/10.1107/S2056989016014584
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author Stack, Darcie L.
Masuda, Jason D.
author_facet Stack, Darcie L.
Masuda, Jason D.
author_sort Stack, Darcie L.
collection PubMed
description The title compound, C(27)H(38)ClN(2) (+)·C(32)H(12)BF(24) (−), was synthesized by reacting the product formed from a previous reaction between 1,3-bis­(2,6-diiso­propyl­phen­yl)imidazolinium-2-carboxyl­ate (SIPrCO(2)), and SOCl(2), 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 CF(3) groups were refined as disordered over four sets of sites.
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spelling pubmed-50507792016-10-14 Crystal structure of 2-chloro-1,3-(2,6-diiso­propyl­phen­yl)-4,5-dihydro-1H-imidazol-3-ium tetra­kis­(3,5-tri­fluoro­methyl­phen­yl)borate Stack, Darcie L. Masuda, Jason D. Acta Crystallogr E Crystallogr Commun Research Communications The title compound, C(27)H(38)ClN(2) (+)·C(32)H(12)BF(24) (−), was synthesized by reacting the product formed from a previous reaction between 1,3-bis­(2,6-diiso­propyl­phen­yl)imidazolinium-2-carboxyl­ate (SIPrCO(2)), and SOCl(2), 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 CF(3) groups were refined as disordered over four sets of sites. International Union of Crystallography 2016-09-23 /pmc/articles/PMC5050779/ /pubmed/27746944 http://dx.doi.org/10.1107/S2056989016014584 Text en © Stack and Masuda 2016 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Research Communications
Stack, Darcie L.
Masuda, Jason D.
Crystal structure of 2-chloro-1,3-(2,6-diiso­propyl­phen­yl)-4,5-dihydro-1H-imidazol-3-ium tetra­kis­(3,5-tri­fluoro­methyl­phen­yl)borate
title Crystal structure of 2-chloro-1,3-(2,6-diiso­propyl­phen­yl)-4,5-dihydro-1H-imidazol-3-ium tetra­kis­(3,5-tri­fluoro­methyl­phen­yl)borate
title_full Crystal structure of 2-chloro-1,3-(2,6-diiso­propyl­phen­yl)-4,5-dihydro-1H-imidazol-3-ium tetra­kis­(3,5-tri­fluoro­methyl­phen­yl)borate
title_fullStr Crystal structure of 2-chloro-1,3-(2,6-diiso­propyl­phen­yl)-4,5-dihydro-1H-imidazol-3-ium tetra­kis­(3,5-tri­fluoro­methyl­phen­yl)borate
title_full_unstemmed Crystal structure of 2-chloro-1,3-(2,6-diiso­propyl­phen­yl)-4,5-dihydro-1H-imidazol-3-ium tetra­kis­(3,5-tri­fluoro­methyl­phen­yl)borate
title_short Crystal structure of 2-chloro-1,3-(2,6-diiso­propyl­phen­yl)-4,5-dihydro-1H-imidazol-3-ium tetra­kis­(3,5-tri­fluoro­methyl­phen­yl)borate
title_sort crystal structure of 2-chloro-1,3-(2,6-diiso­propyl­phen­yl)-4,5-dihydro-1h-imidazol-3-ium tetra­kis­(3,5-tri­fluoro­methyl­phen­yl)borate
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5050779/
https://www.ncbi.nlm.nih.gov/pubmed/27746944
http://dx.doi.org/10.1107/S2056989016014584
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