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Information card for entry 4126214
Preview
| Coordinates | 4126214.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C130 H158 Co2 N18 Na4 O20 |
|---|---|
| Calculated formula | C130 H158 Co2 N18 Na4 O20 |
| SMILES | c12c(cccc1C=[N]1c3ccccc3N3[Co]1([O]21)[O]([Na]124([n]1ccccc1)[n]1ccccc1)c1c([C@@H]3[C@H]3N5[Co]6([N](=Cc7c(c(ccc7)[O]7C)[O]68)c6ccccc56)[O]([Na]785([n]6ccccc6)[n]6ccccc6)c6c3cccc6[O]5C)cccc1[O]2C)[O]4C.[Na]1234567[O]8CC[O]1CC[N]12CC[O]3CC[O]4CC[N]5(CC8)CC[O]6CC[O]7CC1.c1ccccn1.c1ccccn1.c1ncccc1.[Na]1234567[O]8CC[O]1CC[N]12CC[O]3CC[O]4CC[N]5(CC8)CC[O]6CC[O]7CC1.c1ccccn1.c1ccccn1.c1ccccn1 |
| 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 | 13.4591 ± 0.0011 Å |
| b | 24.504 ± 0.004 Å |
| c | 19.268 ± 0.003 Å |
| α | 90° |
| β | 98.583 ± 0.008° |
| γ | 90° |
| Cell volume | 6283.5 ± 1.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.1876 |
| Residual factor for significantly intense reflections | 0.0983 |
| Weighted residual factors for significantly intense reflections | 0.1847 |
| Weighted residual factors for all reflections included in the refinement | 0.2343 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| 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. |
4126214.cif |
| 199579 | 2017-08-05 | cif/ Updating files of 4126214, 4126215, 4126216, 4126217 Original log message: Adding full bibliography for 4126214--4126217.cif. |
4126214.cif |
| 197818 | 2017-06-15 | cif/ Adding structures of 4126214 via cif-deposit CGI script. |
4126214.cif |
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Users of the data should acknowledge the original authors of the
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