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Information card for entry 4086510
Preview
| Coordinates | 4086510.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C50 H74 Ce N6 Na O4 |
|---|---|
| Calculated formula | C50 H74 Ce N6 Na O4 |
| SMILES | [Ce]12345([O]6[Na]78([O]1c1c(cc(cc1C[N]4(C)C)C)C[N]7(C)C)([O]2c1c(cc(cc1C[N]5(C)C)C)C[N]8(C)C)[N](Cc1c6c(cc(c1)C)C[N]3(C)C)(C)C)OC(C#Cc1ccccc1)(C)C |
| Title of publication | 1,2-Addition or Enolization? Variable Reactivity of a Cerium Acetylide Complex toward Carbonyl Compounds |
| Authors of publication | Kim, Jee Eon; Zabula, Alexander V.; Carroll, Patrick J.; Schelter, Eric J. |
| Journal of publication | Organometallics |
| Year of publication | 2016 |
| Journal volume | 35 |
| Journal issue | 12 |
| Pages of publication | 2086 |
| a | 11.9222 ± 0.0011 Å |
| b | 19.2992 ± 0.0019 Å |
| c | 24.236 ± 0.002 Å |
| α | 68.518 ± 0.005° |
| β | 86.5 ± 0.005° |
| γ | 78.672 ± 0.005° |
| Cell volume | 5087.6 ± 0.8 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2039 |
| Residual factor for significantly intense reflections | 0.0988 |
| Weighted residual factors for significantly intense reflections | 0.2466 |
| Weighted residual factors for all reflections included in the refinement | 0.3143 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4086510.cif |
| 184943 | 2016-08-05 | cif/ Updating files of 4086509, 4086510, 4086511, 4086512 Original log message: Adding full bibliography for 4086509--4086512.cif. |
4086510.cif |
| 183319 | 2016-06-11 | cif/ Adding structures of 4086509, 4086510, 4086511, 4086512 via cif-deposit CGI script. |
4086510.cif |
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Users of the data should acknowledge the original authors of the
structural data.