5-(4-Fluorophenyl)-2H-pyrazol-1-ium 2,2,2-trifluoroacetate
The title salt, C9H8FN2+·C2F3O2−, crystallizes with two independent cations (A and B) and two independent anions (C and D) in the asymmetric unit. In the cations, the dihedral angles between the benzene and pyrazolium rings are 23.7 (3)° in cation A and 1.8 (8)° in cation B. In the crystal, each ani...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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International Union of Crystallography
2014-04-01
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| Series: | Acta Crystallographica Section E |
| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S1600536814005200 |
| _version_ | 1828130422039511040 |
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| author | Thammarse S. Yamuna Jerry P. Jasinski Manpreet Kaur Brian J. Anderson H. S. Yathirajan |
| author_facet | Thammarse S. Yamuna Jerry P. Jasinski Manpreet Kaur Brian J. Anderson H. S. Yathirajan |
| author_sort | Thammarse S. Yamuna |
| collection | DOAJ |
| description | The title salt, C9H8FN2+·C2F3O2−, crystallizes with two independent cations (A and B) and two independent anions (C and D) in the asymmetric unit. In the cations, the dihedral angles between the benzene and pyrazolium rings are 23.7 (3)° in cation A and 1.8 (8)° in cation B. In the crystal, each anion links to the two cations via N—H...O hydrogen bonds, forming a U-shaped unit with an R44(14) ring motif. These U-shaped units stack along the a axis and are linked via C—H...O and C—H...F hydrogen bonds, forming slabs lying parallel to (100). Within the slabs there are π–π interactions between the pyrazolium rings [inter-centroid distance = 3.6326 (15) Å] and between the benzene rings [inter-centroid distance = 3.7244 (16) Å]. In the anions, the F atoms of the trifluoromethyl groups are disordered over two sets of sites, with refined occupancy ratios of 0.58 (3):0.42, 0.540 (14):0.46 (14), and 0.55 (2):0.45 (2) for anion C, and 0.73 (5):0.27 (5), 0.63 (5):0.37 (5), and 0.57 (8):0.43 (8) for anion D. |
| first_indexed | 2024-04-11T16:33:56Z |
| format | Article |
| id | doaj.art-8f06d651a19c46df8efe111da5682183 |
| institution | Directory Open Access Journal |
| issn | 1600-5368 |
| language | English |
| last_indexed | 2024-04-11T16:33:56Z |
| publishDate | 2014-04-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | Acta Crystallographica Section E |
| spelling | doaj.art-8f06d651a19c46df8efe111da56821832022-12-22T04:13:55ZengInternational Union of CrystallographyActa Crystallographica Section E1600-53682014-04-01704o429o43010.1107/S1600536814005200su27075-(4-Fluorophenyl)-2H-pyrazol-1-ium 2,2,2-trifluoroacetateThammarse S. Yamuna0Jerry P. Jasinski1Manpreet Kaur2Brian J. Anderson3H. S. Yathirajan4Department of Studies in Chemistry, University of Mysore, Manasagangotri, Mysore 570 006, IndiaDepartment of Chemistry, Keene State College, 229 Main Street, Keene, NH 03435-2001, USADepartment of Studies in Chemistry, University of Mysore, Manasagangotri, Mysore 570 006, IndiaDepartment of Chemistry, Keene State College, 229 Main Street, Keene, NH 03435-2001, USADepartment of Studies in Chemistry, University of Mysore, Manasagangotri, Mysore 570 006, IndiaThe title salt, C9H8FN2+·C2F3O2−, crystallizes with two independent cations (A and B) and two independent anions (C and D) in the asymmetric unit. In the cations, the dihedral angles between the benzene and pyrazolium rings are 23.7 (3)° in cation A and 1.8 (8)° in cation B. In the crystal, each anion links to the two cations via N—H...O hydrogen bonds, forming a U-shaped unit with an R44(14) ring motif. These U-shaped units stack along the a axis and are linked via C—H...O and C—H...F hydrogen bonds, forming slabs lying parallel to (100). Within the slabs there are π–π interactions between the pyrazolium rings [inter-centroid distance = 3.6326 (15) Å] and between the benzene rings [inter-centroid distance = 3.7244 (16) Å]. In the anions, the F atoms of the trifluoromethyl groups are disordered over two sets of sites, with refined occupancy ratios of 0.58 (3):0.42, 0.540 (14):0.46 (14), and 0.55 (2):0.45 (2) for anion C, and 0.73 (5):0.27 (5), 0.63 (5):0.37 (5), and 0.57 (8):0.43 (8) for anion D.http://scripts.iucr.org/cgi-bin/paper?S1600536814005200 |
| spellingShingle | Thammarse S. Yamuna Jerry P. Jasinski Manpreet Kaur Brian J. Anderson H. S. Yathirajan 5-(4-Fluorophenyl)-2H-pyrazol-1-ium 2,2,2-trifluoroacetate Acta Crystallographica Section E |
| title | 5-(4-Fluorophenyl)-2H-pyrazol-1-ium 2,2,2-trifluoroacetate |
| title_full | 5-(4-Fluorophenyl)-2H-pyrazol-1-ium 2,2,2-trifluoroacetate |
| title_fullStr | 5-(4-Fluorophenyl)-2H-pyrazol-1-ium 2,2,2-trifluoroacetate |
| title_full_unstemmed | 5-(4-Fluorophenyl)-2H-pyrazol-1-ium 2,2,2-trifluoroacetate |
| title_short | 5-(4-Fluorophenyl)-2H-pyrazol-1-ium 2,2,2-trifluoroacetate |
| title_sort | 5 4 fluorophenyl 2h pyrazol 1 ium 2 2 2 trifluoroacetate |
| url | http://scripts.iucr.org/cgi-bin/paper?S1600536814005200 |
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