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Information card for entry 4033606
Preview
| Coordinates | 4033606.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C49 H30 O |
|---|---|
| Calculated formula | C49 H30 O |
| SMILES | C1(c2cccc3c2c2c4c5c3cccc5c(cc4c(c3cc(cc1c23)c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)O |
| Title of publication | Benzo[<i>cd</i>]triangulene: A Spin 1/2 Graphene Fragment. |
| Authors of publication | Ravat, Prince; Blacque, Olivier; Juríček, Michal |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| a | 12.6312 ± 0.0003 Å |
| b | 15.7637 ± 0.0004 Å |
| c | 16.8507 ± 0.0005 Å |
| α | 90° |
| β | 107.622 ± 0.003° |
| γ | 90° |
| Cell volume | 3197.77 ± 0.16 Å3 |
| Cell temperature | 160 ± 0.1 K |
| Ambient diffraction temperature | 160 ± 0.1 K |
| Number of distinct elements | 3 |
| 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 | 0.059 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for significantly intense reflections | 0.1279 |
| Weighted residual factors for all reflections included in the refinement | 0.1356 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| 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 |
|---|---|---|---|
| 219598 (current) | 2019-10-28 | cif/ Adding structures of 4033606 via cif-deposit CGI script. |
4033606.cif |
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