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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...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2016
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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. |
format | Online Article Text |
id | pubmed-5050779 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2016 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
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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