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Information card for entry 4132674
Preview
| Coordinates | 4132674.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H20 |
|---|---|
| Calculated formula | C30 H20 |
| SMILES | [C@]12(C=Cc3c4c1c1c(cc4ccc3)ccc3c1c1c4c(c3)cccc4C=C[C@@]21C)C.[C@@]12(C=Cc3c4c1c1c(cc4ccc3)ccc3c1c1c4c(c3)cccc4C=C[C@]21C)C |
| Title of publication | Dimethylcethrene: A Chiroptical Diradicaloid Photoswitch. |
| Authors of publication | Ravat, Prince; Šolomek, Tomáš; Häussinger, Daniel; Blacque, Olivier; Juríček, Michal |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| Journal volume | 140 |
| Journal issue | 34 |
| Pages of publication | 10839 - 10847 |
| a | 7.82299 ± 0.00016 Å |
| b | 17.3405 ± 0.0004 Å |
| c | 13.9697 ± 0.0003 Å |
| α | 90° |
| β | 96.824 ± 0.002° |
| γ | 90° |
| Cell volume | 1881.63 ± 0.07 Å3 |
| Cell temperature | 160 ± 1 K |
| Ambient diffraction temperature | 160 ± 1 K |
| Number of distinct elements | 2 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0621 |
| Residual factor for significantly intense reflections | 0.0524 |
| Weighted residual factors for significantly intense reflections | 0.1461 |
| Weighted residual factors for all reflections included in the refinement | 0.153 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4132674.cif |
| 242601 | 2019-11-26 | cif/ Adding structures of 4132674 via cif-deposit CGI script. |
4132674.cif |
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Users of the data should acknowledge the original authors of the
structural data.