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Information card for entry 7040219
Preview
| Coordinates | 7040219.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H24 Li4 N4 O12 S8 |
|---|---|
| Calculated formula | C40 H24 Li4 N4 O12 S8 |
| SMILES | [Li]1234OC5=C6SSN=C6c6c(C5=[O]1[Li]([O]3([Li]135[O]2([Li]([OH2])([OH2])[O]5=C2C(O3)=C3SSN=C3c3c2cccc3)C2=C3SSN=C3c3c(C2=[O]1)cccc3)C1=C2SSN=C2c2c(C1=[O]4)cccc2)([OH2])[OH2])cccc6 |
| Title of publication | A 1,2,3-dithiazolyl-o-naphthoquinone: a neutral radical with isolable cation and anion oxidation states. |
| Authors of publication | Smithson, Chad S.; MacDonald, Daniel J.; Matt Letvenuk, T.; Carello, Christian E.; Jennings, Michael; Lough, Alan J.; Britten, James; Decken, Andreas; Preuss, Kathryn E. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2016 |
| Journal volume | 45 |
| Journal issue | 23 |
| Pages of publication | 9608 - 9620 |
| a | 15.964 ± 0.0012 Å |
| b | 11.7083 ± 0.0015 Å |
| c | 11.632 ± 0.002 Å |
| α | 90° |
| β | 101.59 ± 0.008° |
| γ | 90° |
| Cell volume | 2129.8 ± 0.5 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 6 |
| 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 | 0.1408 |
| Residual factor for significantly intense reflections | 0.076 |
| Weighted residual factors for significantly intense reflections | 0.1705 |
| Weighted residual factors for all reflections included in the refinement | 0.2085 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| 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. |
7040219.cif |
| 185071 | 2016-08-06 | cif/ Adding structures of 7040218, 7040219, 7040220, 7040221, 7040222, 7040223, 7040224, 7040225 via cif-deposit CGI script. |
7040219.cif |
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Users of the data should acknowledge the original authors of the
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