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Information card for entry 4131937
Preview
| Coordinates | 4131937.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C39 H84 Ce N9 |
|---|---|
| Calculated formula | C39 H84 Ce N9 |
| SMILES | [Ce]123([N](=C(N1C(C)C)N(C(C)C)C(C)C)C(C)C)([N](=C(N2C(C)C)N(C(C)C)C(C)C)C(C)C)[N](=C(N3C(C)C)N(C(C)C)C(C)C)C(C)C |
| Title of publication | Understanding and Controlling the Emission Brightness and Color of Molecular Cerium Luminophores. |
| Authors of publication | Qiao, Yusen; Sergentu, Dumitru-Claudiu; Yin, Haolin; Zabula, Alexander V.; Cheisson, Thibault; McSkimming, Alex; Manor, Brian C.; Carroll, Patrick J.; Anna, Jessica M.; Autschbach, Jochen; Schelter, Eric J. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| Journal volume | 140 |
| Journal issue | 13 |
| Pages of publication | 4588 - 4595 |
| a | 13.2861 ± 0.0006 Å |
| b | 19.9413 ± 0.001 Å |
| c | 18.6655 ± 0.0009 Å |
| α | 90° |
| β | 109.946 ± 0.002° |
| γ | 90° |
| Cell volume | 4648.6 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 4 |
| 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 | 0.0268 |
| Residual factor for significantly intense reflections | 0.0198 |
| Weighted residual factors for significantly intense reflections | 0.0426 |
| Weighted residual factors for all reflections included in the refinement | 0.045 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4131937.cif |
| 242011 | 2019-11-25 | cif/ Adding structures of 4131935, 4131936, 4131937, 4131938, 4131939, 4131940, 4131941 via cif-deposit CGI script. |
4131937.cif |
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Users of the data should acknowledge the original authors of the
structural data.