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Information card for entry 4516525
Preview
| Coordinates | 4516525.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Coronene F4TCNQ |
|---|---|
| Formula | C60 H24 F4 N4 |
| Calculated formula | C60 H24 F4 N4 |
| SMILES | c1cc2c3c4c1ccc1ccc5c(c41)c1c(ccc(cc2)c31)cc5.C1(C(C(F)=C(C(C=1F)=C(C#N)C#N)F)=C(C#N)C#N)F.c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61 |
| Title of publication | Crystal Growth, Dynamic and Charge Transfer Properties of New Coronene Charge Transfer Complexes |
| Authors of publication | Kataeva, Olga; Khrizanforov, Mikhail; Budnikova, Yulia; Islamov, Daut; Burganov, Timur; Vandyukov, Alexander; Lyssenko, Konstantin; Mahns, Benjamin; Nohr, Markus; Hampel, Silke; Knupfer, Martin |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 16 |
| Journal issue | 1 |
| Pages of publication | 331 |
| a | 10.5429 ± 0.0005 Å |
| b | 9.536 ± 0.0004 Å |
| c | 19.3078 ± 0.0009 Å |
| α | 90° |
| β | 93.082 ± 0.001° |
| γ | 90° |
| Cell volume | 1938.34 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0475 |
| Residual factor for significantly intense reflections | 0.0463 |
| Weighted residual factors for significantly intense reflections | 0.1245 |
| Weighted residual factors for all reflections included in the refinement | 0.1255 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4516525.cif |
| 231362 | 2019-11-22 | cif/ Adding structures of 4516525 via cif-deposit CGI script. |
4516525.cif |
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Users of the data should acknowledge the original authors of the
structural data.