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Information card for entry 2242839
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| Coordinates | 2242839.cif |
|---|---|
| Structure factors | 2242839.hkl |
| Original IUCr paper | HTML |
| Common name | 2-Amino-6-bromopyridinium 2,3,5,6-tetrafluorobenzoate |
|---|---|
| Chemical name | 2-Amino-6-bromopyridinium 2,3,5,6-tetrafluorobenzoate |
| Formula | C12 H7 Br F4 N2 O2 |
| Calculated formula | C12 H7 Br F4 N2 O2 |
| SMILES | Brc1[nH+]c(N)ccc1.Fc1c(F)cc(F)c(F)c1C(=O)[O-] |
| Title of publication | Crystal structure of the co-crystal salt 2-amino-6-bromopyridinium 2,3,5,6-tetrafluorobenzoate |
| Authors of publication | Bosch, Eric |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 2 |
| Pages of publication | 284 - 287 |
| a | 13.723 ± 0.0009 Å |
| b | 6.5757 ± 0.0004 Å |
| c | 15.3224 ± 0.001 Å |
| α | 90° |
| β | 111.841 ± 0.001° |
| γ | 90° |
| Cell volume | 1283.42 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.035 |
| Residual factor for significantly intense reflections | 0.0257 |
| Weighted residual factors for significantly intense reflections | 0.0559 |
| Weighted residual factors for all reflections included in the refinement | 0.059 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213444 (current) | 2019-02-02 | cif/ hkl/ Adding structures of 2242839 via cif-deposit CGI script. |
2242839.cif 2242839.hkl |
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Users of the data should acknowledge the original authors of the
structural data.