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Information card for entry 2022110
Preview
| Coordinates | 2022110.cif |
|---|---|
| Structure factors | 2022110.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-{(1<i>E</i>)-[2-(1<i>H</i>-1,3-Benzodiazol-2-yl)-2-methylhydrazinylidene]methyl}-1<i>H</i>-imidazol-3-ium trifluoromethanesulfonate monohydrate |
|---|---|
| Formula | C13 H15 F3 N6 O4 S |
| Calculated formula | C13 H15 F3 N6 O4 S |
| SMILES | n1c([nH]c2ccccc12)N(C)/N=C/c1[nH]c[nH+]c1.C(F)(F)(F)S(=O)(=O)[O-].O |
| 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 | 8.9818 ± 0.0005 Å |
| b | 9.5704 ± 0.0005 Å |
| c | 21.1278 ± 0.0012 Å |
| α | 90° |
| β | 95.383 ± 0.005° |
| γ | 90° |
| Cell volume | 1808.12 ± 0.17 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0761 |
| Residual factor for significantly intense reflections | 0.0599 |
| Weighted residual factors for significantly intense reflections | 0.1554 |
| Weighted residual factors for all reflections included in the refinement | 0.1678 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| 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. |
2022110.cif 2022110.hkl |
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Users of the data should acknowledge the original authors of the
structural data.