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Information card for entry 2022111
Preview
| Coordinates | 2022111.cif |
|---|---|
| Structure factors | 2022111.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-{(2<i>E</i>)-1-Methyl-2-[(1<i>H</i>-imidazol-3-ium-2-yl)methylidene]hydrazinyl}pyridinium bis(trifluoromethanesulfonate) |
|---|---|
| Formula | C12 H13 F6 N5 O6 S2 |
| Calculated formula | C12 H13 F6 N5 O6 S2 |
| SMILES | [nH+]1ccccc1N(C)/N=C/c1[nH]cc[nH+]1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | Bases, solvates and salts: new benzimidazole- and pyridine-scaffolded ligands |
| Authors of publication | Bocian, Aleksandra; Gorczyński, Adam; Marcinkowski, Dawid; Dutkiewicz, Grzegorz; Patroniak, Violetta; Kubicki, Maciej |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 4 |
| Pages of publication | 367 - 374 |
| a | 12.2524 ± 0.0005 Å |
| b | 14.0242 ± 0.0005 Å |
| c | 11.4488 ± 0.0005 Å |
| α | 90° |
| β | 102.259 ± 0.004° |
| γ | 90° |
| Cell volume | 1922.39 ± 0.14 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0692 |
| Residual factor for significantly intense reflections | 0.0489 |
| Weighted residual factors for significantly intense reflections | 0.1227 |
| Weighted residual factors for all reflections included in the refinement | 0.1319 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 251786 (current) | 2020-05-06 | cif/ hkl/ Adding structures of 2022107, 2022108, 2022109, 2022110, 2022111 via cif-deposit CGI script. |
2022111.cif 2022111.hkl |
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Users of the data should acknowledge the original authors of the
structural data.