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Information card for entry 1566111
Preview
| Coordinates | 1566111.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C132 H180 Ce4 Cs4 N16 O16 |
|---|---|
| Calculated formula | C132 H180 Ce4 Cs4 N16 O16 |
| SMILES | [Ce]123456[O]7[N]4(c4c(CN8Cc9ccccc9[N]5([O]1[Cs]159%10[O]%113[Cs]3%12%13([O]2[N]6(c2c(C8)cccc2)C(C)(C)C)[O]2[Ce]68%14%15%16[O]%17[Cs]%18%19%20([O]38[Cs]37%11([O]6[N]%15(c6c(CN(Cc7ccccc7[N]%14%17C(C)(C)C)Cc7ccccc7[N]2%16C(C)(C)C)cccc6)C(C)(C)C)[O]2[Ce]678%11([O]%19[N]7(c7c(CN(Cc%14ccccc%14[N]8([O]96)C(C)(C)C)Cc6ccccc6[N]2%11C(C)(C)C)cccc7)C(C)(C)C)[O]%10%203)[O]2[Ce]3678([O]1[N]6(c1c(CN(Cc6ccccc6[N]27C(C)(C)C)Cc2ccccc2[N]8([O]%123)C(C)(C)C)cccc1)C(C)(C)C)[O]5%13%18)C(C)(C)C)cccc4)C(C)(C)C |
| Title of publication | Electronic structure studies reveal 4f/5d mixing and its effect on bonding characteristics in Ce-imido and -oxo complexes |
| Authors of publication | Moreau, Liane M.; Lapsheva, Ekaterina; Amaro-Estrada, Jorge I.; Gau, Michael R.; Carroll, Patrick J.; Manor, Brian C.; Qiao, Yusen; Yang, Qiaomu; Lukens, Wayne W.; Sokaras, Dimosthenis; Schelter, Eric J.; Maron, Laurent; Booth, Corwin H. |
| Journal of publication | Chemical Science |
| Year of publication | 2022 |
| a | 23.7065 ± 0.0016 Å |
| b | 37.202 ± 0.003 Å |
| c | 39.448 ± 0.003 Å |
| α | 90° |
| β | 90.029 ± 0.002° |
| γ | 90° |
| Cell volume | 34790 ± 5 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.1634 |
| Residual factor for significantly intense reflections | 0.0746 |
| Weighted residual factors for significantly intense reflections | 0.1539 |
| Weighted residual factors for all reflections included in the refinement | 0.2004 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 272213 (current) | 2022-01-25 | cif/ Adding structures of 1566111, 1566112 via cif-deposit CGI script. |
1566111.cif |
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Users of the data should acknowledge the original authors of the
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