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Information card for entry 4126215
Preview
| Coordinates | 4126215.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C90 H124 Co2 N8 Na4 O26 |
|---|---|
| Calculated formula | C90 H124 Co2 N8 Na4 O26 |
| SMILES | [Co]123N4[C@H]5c6c7[O]81[Na]19([O]2c2c(C=[N]3c3c4cccc3)cccc2[O]1C)([O](c7ccc6)C)[O]12[Co]34N6[C@@H](c7c2c([O]([Na]281([O]3c1c(C=[N]4c3c6cccc3)cccc1[O]2C)OC5=O)C)ccc7)C(=O)O9.[Na]1234567[O]8CC[N]96CC[O]3CC[O]2CC[N]7(CC[O]1CC8)CC[O]5CC[O]4CC9.[Na]1234567[O]8CC[N]96CC[O]3CC[O]2CC[N]7(CC[O]1CC8)CC[O]5CC[O]4CC9.O1CCCC1.O1CCCC1.[Co]123N4[C@@H]5c6c7[O]81[Na]19([O]2c2c(C=[N]3c3c4cccc3)cccc2[O]1C)([O](c7ccc6)C)[O]12[Co]34N6[C@H](c7c2c([O]([Na]281([O]3c1c(C=[N]4c3c6cccc3)cccc1[O]2C)OC5=O)C)ccc7)C(=O)O9.[Na]1234567[O]8CC[N]96CC[O]3CC[O]2CC[N]7(CC[O]1CC8)CC[O]5CC[O]4CC9.[Na]1234567[O]8CC[N]96CC[O]3CC[O]2CC[N]7(CC[O]1CC8)CC[O]5CC[O]4CC9.O1CCCC1.O1CCCC1 |
| Title of publication | Ligand and Metal Based Multielectron Redox Chemistry of Cobalt Supported by Tetradentate Schiff Bases. |
| Authors of publication | Andrez, Julie; Guidal, Valentin; Scopelliti, Rosario; Pécaut, Jacques; Gambarelli, Serge; Mazzanti, Marinella |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 25 |
| Pages of publication | 8628 - 8638 |
| a | 22.0036 ± 0.0013 Å |
| b | 14.5281 ± 0.0006 Å |
| c | 28.4397 ± 0.0014 Å |
| α | 90° |
| β | 94.568 ± 0.005° |
| γ | 90° |
| Cell volume | 9062.5 ± 0.8 Å3 |
| Cell temperature | 140 ± 2 K |
| Ambient diffraction temperature | 140 ± 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 | 0.2553 |
| Residual factor for significantly intense reflections | 0.0972 |
| Weighted residual factors for significantly intense reflections | 0.1908 |
| Weighted residual factors for all reflections included in the refinement | 0.2549 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4126215.cif |
| 199579 | 2017-08-05 | cif/ Updating files of 4126214, 4126215, 4126216, 4126217 Original log message: Adding full bibliography for 4126214--4126217.cif. |
4126215.cif |
| 197819 | 2017-06-15 | cif/ Adding structures of 4126215 via cif-deposit CGI script. |
4126215.cif |
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Users of the data should acknowledge the original authors of the
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