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Information card for entry 2242729
Preview
| Coordinates | 2242729.cif |
|---|---|
| Structure factors | 2242729.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | <i>trans</i>-{2,2'-[Ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato-κ^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}(4-methylpyridine-κ<i>N</i>)(nitro-κ<i>N</i>)cobalt(III) |
|---|---|
| Formula | C22 H21 Co N4 O4 |
| Calculated formula | C22 H21 Co N4 O4 |
| SMILES | [Co]123(Oc4ccccc4C=[N]2CC[N]3=Cc2ccccc2O1)(N(=O)=O)[n]1ccc(cc1)C |
| Title of publication | Investigation of nitro–nitrito photoisomerization: crystal structures of <i>trans</i>-{2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}(pyridine/4-methylpyridine)nitrocobalt(III) |
| Authors of publication | Ohba, Shigeru; Tsuchimoto, Masanobu; Yamada, Naoki |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 12 |
| Pages of publication | 1759 - 1763 |
| a | 9.743 ± 0.0004 Å |
| b | 18.0136 ± 0.0006 Å |
| c | 12.8488 ± 0.0005 Å |
| α | 90° |
| β | 106.476 ± 0.001° |
| γ | 90° |
| Cell volume | 2162.45 ± 0.14 Å3 |
| Cell temperature | 301 K |
| Ambient diffraction temperature | 301 K |
| Number of distinct elements | 5 |
| 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 | 0.0857 |
| Residual factor for significantly intense reflections | 0.0551 |
| Weighted residual factors for significantly intense reflections | 0.1467 |
| Weighted residual factors for all reflections included in the refinement | 0.1916 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242729.cif 2242729.hkl |
| 211892 | 2018-11-10 | cif/ hkl/ Adding structures of 2242728, 2242729 via cif-deposit CGI script. |
2242729.cif 2242729.hkl |
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Users of the data should acknowledge the original authors of the
structural data.