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Information card for entry 2022110
Preview
Coordinates | 2022110.cif |
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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 |
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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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2022110.html
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