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Information card for entry 4135369
Preview
| Coordinates | 4135369.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C35 H36 N2 O2 |
|---|---|
| Calculated formula | C35 H36 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 | 16.902 ± 0.003 Å |
| b | 9.9528 ± 0.0018 Å |
| c | 17.758 ± 0.002 Å |
| α | 90° |
| β | 99.9 ± 0.006° |
| γ | 90° |
| Cell volume | 2942.8 ± 0.8 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| 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 | 0.1255 |
| Residual factor for significantly intense reflections | 0.0917 |
| Weighted residual factors for significantly intense reflections | 0.2346 |
| Weighted residual factors for all reflections included in the refinement | 0.2641 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| 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. |
4135369.cif |
| 259524 | 2020-12-04 | cif/ Updating files of 4135368, 4135369, 4135370, 4135371 Original log message: Adding full bibliography for 4135368--4135371.cif. |
4135369.cif |
| 259178 | 2020-11-19 | cif/ Adding structures of 4135369 via cif-deposit CGI script. |
4135369.cif |
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Users of the data should acknowledge the original authors of the
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