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Information card for entry 2022109
Preview
| Coordinates | 2022109.cif |
|---|---|
| Structure factors | 2022109.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-{(2<i>E</i>)-1-Methyl-2-[(1-methyl-1<i>H</i>-imidazol-2-yl)methylidene]hydrazinyl}-1<i>H</i>-benzimidazole hydrate |
|---|---|
| Formula | C13 H16.5 N6 O1.25 |
| Calculated formula | C13 H16.5 N6 O1.25 |
| SMILES | n1c([nH]c2ccccc12)N(C)/N=C/c1n(C)ccn1.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 | 9.1836 ± 0.0003 Å |
| b | 16.5814 ± 0.0004 Å |
| c | 20.8041 ± 0.0006 Å |
| α | 106.76 ± 0.002° |
| β | 97.854 ± 0.002° |
| γ | 103.408 ± 0.002° |
| Cell volume | 2879.43 ± 0.15 Å3 |
| Cell temperature | 130 ± 1 K |
| Ambient diffraction temperature | 130 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.055 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for significantly intense reflections | 0.1295 |
| Weighted residual factors for all reflections included in the refinement | 0.1399 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2022109.cif 2022109.hkl |
| 279947 | 2022-12-20 | /cif/2: Fixing some Z values and formulae |
2022109.cif 2022109.hkl |
| 251786 | 2020-05-06 | cif/ hkl/ Adding structures of 2022107, 2022108, 2022109, 2022110, 2022111 via cif-deposit CGI script. |
2022109.cif 2022109.hkl |
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Users of the data should acknowledge the original authors of the
structural data.