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Information card for entry 1519397
Preview
| Coordinates | 1519397.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H78 K N3 O6 S Si6 Th |
|---|---|
| Calculated formula | C30 H78 K N3 O6 S Si6 Th |
| SMILES | [Th](N([Si](C)(C)C)[Si](C)(C)C)(N([Si](C)(C)C)[Si](C)(C)C)(N([Si](C)(C)C)[Si](C)(C)C)=[S][K]12345[O]6CC[O]5CC[O]3CC[O]2CC[O]1CC[O]4CC6 |
| Title of publication | Thorium–ligand multiple bonds via reductive deprotection of a trityl group |
| Authors of publication | Smiles, Danil E.; Wu, Guang; Kaltsoyannis, Nikolas; Hayton, Trevor W. |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 7 |
| Pages of publication | 3891 |
| a | 12.7484 ± 0.0016 Å |
| b | 18.891 ± 0.002 Å |
| c | 21.817 ± 0.003 Å |
| α | 91.554 ± 0.002° |
| β | 105.863 ± 0.002° |
| γ | 92.564 ± 0.002° |
| Cell volume | 5044.8 ± 1.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0617 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.1126 |
| Weighted residual factors for all reflections included in the refinement | 0.1275 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.87 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1519397.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. |
1519397.cif |
| 143331 | 2015-07-10 | cif/ Updating files of 1519391, 1519392, 1519393, 1519394, 1519395, 1519396, 1519397 Original log message: Adding full bibliography for 1519391--1519397.cif. |
1519397.cif |
| 135790 | 2015-05-09 | cif/ Adding structures of 1519391, 1519392, 1519393, 1519394, 1519395, 1519396, 1519397 via cif-deposit CGI script. |
1519397.cif |
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Users of the data should acknowledge the original authors of the
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