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Information card for entry 7117896
Preview
| Coordinates | 7117896.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C60 H76 Ce N4 O6 |
|---|---|
| Calculated formula | C60 H76 Ce N4 O6 |
| SMILES | [Ce]12345(O[N]3(c3c(c6cc(ccc6)c6c([N]4(O1)C(C)(C)C)cccc6)cccc3)C(C)(C)C)O[N]5(c1c(c3cc(ccc3)c3c(N(O2)C(C)(C)C)cccc3)cccc1)C(C)(C)C.O1CCCC1.O1CCCC1 |
| Title of publication | Bidentate nitroxide ligands stable toward oxidative redox cycling and their complexes with cerium and lanthanum. |
| Authors of publication | Kim, Jee Eon; Carroll, Patrick J.; Schelter, Eric J. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2015 |
| Journal volume | 51 |
| Journal issue | 81 |
| Pages of publication | 15047 - 15050 |
| a | 15.1376 ± 0.0007 Å |
| b | 13.3253 ± 0.0007 Å |
| c | 26.6562 ± 0.0012 Å |
| α | 90° |
| β | 99.733 ± 0.002° |
| γ | 90° |
| Cell volume | 5299.5 ± 0.4 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 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 | 0.0386 |
| Residual factor for significantly intense reflections | 0.0307 |
| Weighted residual factors for significantly intense reflections | 0.0688 |
| Weighted residual factors for all reflections included in the refinement | 0.0717 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7117896.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7117896.cif |
| 160614 | 2015-10-07 | cif/ Adding structures of 7117896, 7117897 via cif-deposit CGI script. |
7117896.cif |
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Users of the data should acknowledge the original authors of the
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