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Information card for entry 7054876
Preview
| Coordinates | 7054876.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C45 H68 Ce K N6 O4 |
|---|---|
| Calculated formula | C45 H68 Ce K N6 O4 |
| SMILES | [Ce]12345([O]6[K]78([O]1c1c(cc(cc1C[N]4(C)C)C)C[N]7(C)C)([O]2c1c(cc(cc1C[N]8(C)C)C)C[N]5(C)C)[N](Cc1cc(cc(c61)C[N]3(C)C)C)(C)C)Oc1ccccc1 |
| Title of publication | Structural variation in cerium aryloxide complexes templated by hemilabile K±-amine interactions |
| Authors of publication | Kim, Jee Eon; Carroll, Patrick J.; Schelter, Eric J. |
| Journal of publication | New J. Chem. |
| Year of publication | 2015 |
| Journal volume | 39 |
| Journal issue | 8 |
| Pages of publication | 6076 |
| a | 11.7314 ± 0.0012 Å |
| b | 16.311 ± 0.0015 Å |
| c | 24.948 ± 0.002 Å |
| α | 90° |
| β | 97.884 ± 0.005° |
| γ | 90° |
| Cell volume | 4728.7 ± 0.8 Å3 |
| Cell temperature | 143 ± 1 K |
| Ambient diffraction temperature | 143 ± 1 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 | 0.0335 |
| Residual factor for significantly intense reflections | 0.0279 |
| Weighted residual factors for significantly intense reflections | 0.0732 |
| Weighted residual factors for all reflections included in the refinement | 0.075 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.188 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7054876.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. |
7054876.cif |
| 153247 | 2015-08-08 | cif/ Updating files of 7054872, 7054873, 7054874, 7054875, 7054876, 7054877, 7054878, 7054879 Original log message: Adding full bibliography for 7054872--7054879.cif. |
7054876.cif |
| 137471 | 2015-05-28 | cif/ Adding structures of 7054872, 7054873, 7054874, 7054875, 7054876, 7054877, 7054878, 7054879 via cif-deposit CGI script. |
7054876.cif |
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Users of the data should acknowledge the original authors of the
structural data.