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Information card for entry 2020551
Preview
| Coordinates | 2020551.cif |
|---|---|
| Structure factors | 2020551.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-(4-Fluorophenyl)-1<i>H</i>-pyrazolium 2,4,6-trinitrophenolate |
|---|---|
| Formula | C15 H10 F N5 O7 |
| Calculated formula | C15 H10 F N5 O7 |
| Title of publication | Different acid‒base behaviour of a pyrazole and an isoxazole with organic acids: crystal and molecular structures of the salt 3-(4-fluorophenyl)-1<i>H</i>-pyrazolium 2,4,6-trinitrophenolate and of the cocrystal 4-amino-<i>N</i>-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide‒3,5-dinitrobenzoic acid (1/1) |
| Authors of publication | Girisha, Marisiddaiah; Yathirajan, Hemmige S.; Jasinski, Jerry P.; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 8 |
| a | 11.8062 ± 0.0007 Å |
| b | 8.0061 ± 0.0004 Å |
| c | 17.6442 ± 0.0012 Å |
| α | 90° |
| β | 107.009 ± 0.007° |
| γ | 90° |
| Cell volume | 1594.81 ± 0.17 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0666 |
| Residual factor for significantly intense reflections | 0.0482 |
| Weighted residual factors for significantly intense reflections | 0.1189 |
| Weighted residual factors for all reflections included in the refinement | 0.1326 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 184413 (current) | 2016-07-13 | cif/ hkl/ Adding structures of 2020551, 2020552 via cif-deposit CGI script. |
2020551.cif 2020551.hkl |
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Users of the data should acknowledge the original authors of the
structural data.