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Information card for entry 2022709
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| Coordinates | 2022709.cif |
|---|---|
| Structure factors | 2022709.hkl |
| Original IUCr paper | HTML |
| Common name | CF3 AD Rubrene |
|---|---|
| Chemical name | 5,11-Diphenyl-6,12-bis[4-(trifluoromethyl)phenyl]tetracene |
| Formula | C44 H26 F6 |
| Calculated formula | C44 H26 F6 |
| Title of publication | Two new cases of polymorphism in diagonally substituted rubrene derivatives. |
| Authors of publication | Clapham, Margaret L.; Douglas, Christopher J. |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | Pt 4 |
| Pages of publication | 406 - 409 |
| a | 7.0808 ± 0.0003 Å |
| b | 8.3978 ± 0.0004 Å |
| c | 13.4212 ± 0.0005 Å |
| α | 88.234 ± 0.002° |
| β | 80.559 ± 0.001° |
| γ | 81.623 ± 0.002° |
| Cell volume | 778.84 ± 0.06 Å3 |
| Cell temperature | 125 ± 2 K |
| Ambient diffraction temperature | 125 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0602 |
| Residual factor for significantly intense reflections | 0.0456 |
| Weighted residual factors for significantly intense reflections | 0.1203 |
| Weighted residual factors for all reflections included in the refinement | 0.1331 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 283577 (current) | 2023-05-06 | cif/ Updating files of 2022709, 2022710, 2022711, 2022712 Original log message: Adding full bibliography for 2022709--2022712.cif. |
2022709.cif 2022709.hkl |
| 282399 | 2023-04-05 | cif/ hkl/ Adding structures of 2022709, 2022710, 2022711, 2022712 via cif-deposit CGI script. |
2022709.cif 2022709.hkl |
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Users of the data should acknowledge the original authors of the
structural data.