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Information card for entry 4125718
Preview
| Coordinates | 4125718.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H3 N4 O3 S4 |
|---|---|
| Calculated formula | C8 H3 N4 O3 S4 |
| SMILES | S1SN=C2C1=C(C1=C([N]SS1)C2=O)N(=O)=O.N#CC |
| Title of publication | Fine Tuning the Performance of Multiorbital Radical Conductors by Substituent Effects. |
| Authors of publication | Mailman, Aaron; Wong, Joanne W. L.; Winter, Stephen M.; Claridge, Robert C. M.; Robertson, Craig M.; Assoud, Abdeljalil; Yong, Wenjun; Steven, Eden; Dube, Paul A.; Tse, John S.; Desgreniers, Serge; Secco, Richard A.; Oakley, Richard T. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 4 |
| Pages of publication | 1625 - 1635 |
| a | 3.4719 ± 0.0003 Å |
| b | 30.764 ± 0.004 Å |
| c | 11.0663 ± 0.0013 Å |
| α | 90° |
| β | 90.2099 ± 0.0007° |
| γ | 90° |
| Cell volume | 1182 ± 0.2 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 99.93 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0534 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.0757 |
| Weighted residual factors for all reflections included in the refinement | 0.0818 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 193097 (current) | 2017-03-04 | cif/ Adding structures of 4125718 via cif-deposit CGI script. |
4125718.cif |
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Users of the data should acknowledge the original authors of the
structural data.