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Information card for entry 1570087
Preview
| Coordinates | 1570087.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | bis(semiquinone) thiophene |
|---|---|
| Chemical name | SQ2Th |
| Formula | C108.27 H130.17 B2 Cl2.73 N12 O5.63 S Zn2 |
| Calculated formula | C108.269 H130.173 B2 Cl2.728 N12 O5.635 S Zn2 |
| Title of publication | Variation from closed-shell to open shell electronic structures in oligothiophene bis(dioxolene) complexes. |
| Authors of publication | Miller, Paul D.; Shultz, David A.; Mengell, Joshua; Kirk, Martin L.; Wojtas, Lukasz |
| Journal of publication | Chemical science |
| Year of publication | 2023 |
| Journal volume | 14 |
| Journal issue | 43 |
| Pages of publication | 12264 - 12276 |
| a | 12.3174 ± 0.0006 Å |
| b | 13.2142 ± 0.0006 Å |
| c | 33.891 ± 0.002 Å |
| α | 98.9882 ± 0.0012° |
| β | 92.331 ± 0.002° |
| γ | 98.306 ± 0.002° |
| Cell volume | 5380.1 ± 0.5 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0912 |
| Residual factor for significantly intense reflections | 0.0893 |
| Weighted residual factors for significantly intense reflections | 0.2304 |
| Weighted residual factors for all reflections included in the refinement | 0.2313 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288078 (current) | 2023-12-06 | cif/ Updating files of 1570087, 1570088, 1570089 Original log message: Adding full bibliography for 1570087--1570089.cif. |
1570087.cif |
| 286853 | 2023-10-10 | cif/ Adding structures of 1570087, 1570088, 1570089 via cif-deposit CGI script. |
1570087.cif |
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Users of the data should acknowledge the original authors of the
structural data.