Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7129665
Preview
| Coordinates | 7129665.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C51.5 H49 |
|---|---|
| Calculated formula | C49 H43 |
| SMILES | c1cc2c3c(c1)c(c1c4c3c3c(C2c2c(cc(cc2C)C)C)cccc3[C](c4ccc1)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C |
| Title of publication | Trimesityltriangulene: A Persistent Derivative of Clar’s Hydrocarbon |
| Authors of publication | Valenta, Leoš; Mayländer, Maximilian; Kappeler, Pia; Blacque, Olivier; Solomek, Tomas; Richert, Sabine; Juríček, Michal |
| Journal of publication | Chemical Communications |
| Year of publication | 2022 |
| a | 13.0757 ± 0.0006 Å |
| b | 17.7775 ± 0.0008 Å |
| c | 18.1806 ± 0.0008 Å |
| α | 80.129 ± 0.004° |
| β | 70.657 ± 0.004° |
| γ | 89.633 ± 0.004° |
| Cell volume | 3922.8 ± 0.3 Å3 |
| Cell temperature | 160 ± 1 K |
| Ambient diffraction temperature | 160 ± 1 K |
| Number of distinct elements | 2 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1293 |
| Residual factor for significantly intense reflections | 0.084 |
| Weighted residual factors for significantly intense reflections | 0.232 |
| Weighted residual factors for all reflections included in the refinement | 0.268 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 272795 (current) | 2022-02-05 | cif/ Adding structures of 7129665 via cif-deposit CGI script. |
7129665.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.