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Information card for entry 4135371
Preview
| Coordinates | 4135371.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H24 N2 O2 |
|---|---|
| Calculated formula | C28 H24 N2 O2 |
| Title of publication | Axially and Helically Chiral Cationic Radical Bicarbazoles: SOMO-HOMO Level Inversion and Chirality Impact on the Stability of Mono- and Diradical Cations. |
| Authors of publication | Kasemthaveechok, Sitthichok; Abella, Laura; Jean, Marion; Cordier, Marie; Roisnel, Thierry; Vanthuyne, Nicolas; Guizouarn, Thierry; Cador, Olivier; Autschbach, Jochen; Crassous, Jeanne; Favereau, Ludovic |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2020 |
| Journal volume | 142 |
| Journal issue | 48 |
| Pages of publication | 20409 - 20418 |
| a | 9.5316 ± 0.001 Å |
| b | 9.9882 ± 0.0011 Å |
| c | 12.1305 ± 0.0013 Å |
| α | 74.757 ± 0.004° |
| β | 77.144 ± 0.004° |
| γ | 74.314 ± 0.004° |
| Cell volume | 1058.4 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0619 |
| Residual factor for significantly intense reflections | 0.0466 |
| Weighted residual factors for significantly intense reflections | 0.1179 |
| Weighted residual factors for all reflections included in the refinement | 0.1269 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4135371.cif |
| 259524 | 2020-12-04 | cif/ Updating files of 4135368, 4135369, 4135370, 4135371 Original log message: Adding full bibliography for 4135368--4135371.cif. |
4135371.cif |
| 259180 | 2020-11-19 | cif/ Adding structures of 4135371 via cif-deposit CGI script. |
4135371.cif |
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Users of the data should acknowledge the original authors of the
structural data.