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Information card for entry 4033605
Preview
| Coordinates | 4033605.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C50.2 H31.8 |
|---|---|
| Calculated formula | C50.2 H31.8 |
| 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 | 14.5222 ± 0.0002 Å |
| b | 5.651 ± 0.0001 Å |
| c | 40.0027 ± 0.0005 Å |
| α | 90° |
| β | 90.973 ± 0.001° |
| γ | 90° |
| Cell volume | 3282.35 ± 0.08 Å3 |
| Cell temperature | 160 ± 0.1 K |
| Ambient diffraction temperature | 160 ± 0.1 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 | 0.0563 |
| Residual factor for significantly intense reflections | 0.0503 |
| Weighted residual factors for significantly intense reflections | 0.1382 |
| Weighted residual factors for all reflections included in the refinement | 0.1439 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 219597 (current) | 2019-10-28 | cif/ Adding structures of 4033605 via cif-deposit CGI script. |
4033605.cif |
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