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Information card for entry 7230155
Preview
| Coordinates | 7230155.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H10 Cl2 N3 O2 |
|---|---|
| Calculated formula | C15 H10 Cl2 N3 O2 |
| SMILES | ClC1=C(Cl)C(=O)C(=C(C1=O)C#N)C#N.[n+]1(ccccc1C)C |
| Title of publication | Probing semiconductivity in crystals of stable semiquinone radicals: organic salts of 5,6-dichloro-2,3-dicyanosemiquinone (DDQ) radical anions |
| Authors of publication | Molčanov, Krešimir; Stalke, Dietmar; Šantić, Ana; Demeshko, Serhiy; Stilinović, Vladimir; Mou, Zhongyu; Kertesz, Miklos; Kojić-Prodić, Biserka |
| Journal of publication | CrystEngComm |
| Year of publication | 2018 |
| Journal volume | 20 |
| Journal issue | 13 |
| Pages of publication | 1862 |
| a | 6.8512 ± 0.0001 Å |
| b | 11.0917 ± 0.0001 Å |
| c | 19.146 ± 0.0002 Å |
| α | 90° |
| β | 94.392 ± 0.001° |
| γ | 90° |
| Cell volume | 1450.66 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0464 |
| Residual factor for significantly intense reflections | 0.0456 |
| Weighted residual factors for all reflections included in the refinement | 0.118 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 229055 (current) | 2019-11-17 | cif/ Updating files of 7230151, 7230152, 7230153, 7230154, 7230155, 7230156, 7230157, 7230158, 7230159, 7230160 Original log message: Adding full bibliography for 7230151--7230160.cif. |
7230155.cif |
| 206440 | 2018-02-15 | cif/ Adding structures of 7230151, 7230152, 7230153, 7230154, 7230155, 7230156, 7230157, 7230158, 7230159, 7230160 via cif-deposit CGI script. |
7230155.cif |
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Users of the data should acknowledge the original authors of the
structural data.