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Information card for entry 7044871
Preview
| Coordinates | 7044871.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | (TerphCS2)2 |
|---|---|
| Chemical name | Bis[2,6-bis(4-tert-butylphenyl)phenylcarbothioyl] disulfide |
| Formula | C54 H58 S4 |
| Calculated formula | C54 H58 S4 |
| SMILES | S(SC(=S)c1c(c2ccc(cc2)C(C)(C)C)cccc1c1ccc(C(C)(C)C)cc1)C(=S)c1c(c2ccc(cc2)C(C)(C)C)cccc1c1ccc(cc1)C(C)(C)C |
| Title of publication | f-Block complexes of a m-terphenyl dithiocarboxylate ligand. |
| Authors of publication | Boreen, Michael A.; Parker, Bernard F.; Hohloch, Stephan; Skeel, Brighton A.; Arnold, John |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2018 |
| Journal volume | 47 |
| Journal issue | 1 |
| Pages of publication | 96 - 104 |
| a | 11.8864 ± 0.0006 Å |
| b | 13.5332 ± 0.0007 Å |
| c | 17.2923 ± 0.0009 Å |
| α | 79.669 ± 0.001° |
| β | 74.671 ± 0.001° |
| γ | 86.672 ± 0.001° |
| Cell volume | 2639 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0909 |
| Residual factor for significantly intense reflections | 0.0592 |
| Weighted residual factors for significantly intense reflections | 0.1423 |
| Weighted residual factors for all reflections included in the refinement | 0.1616 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301850 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure. |
7044871.cif |
| 229385 | 2019-11-17 | cif/ Updating files of 7044871, 7044872, 7044873, 7044874, 7044875 Original log message: Adding full bibliography for 7044871--7044875.cif. |
7044871.cif |
| 203661 | 2017-11-28 | cif/ Adding structures of 7044871, 7044872, 7044873, 7044874, 7044875 via cif-deposit CGI script. |
7044871.cif |
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Users of the data should acknowledge the original authors of the
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