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Information card for entry 4516523
Preview
| Coordinates | 4516523.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Coronene F4TCNQ acetonitrile |
|---|---|
| Formula | C38 H15 F4 N5 |
| Calculated formula | C38 H15 F4 N5 |
| 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 | 21.6173 ± 0.0006 Å |
| b | 6.9678 ± 0.0002 Å |
| c | 18.3594 ± 0.0005 Å |
| α | 90° |
| β | 104.494 ± 0.003° |
| γ | 90° |
| Cell volume | 2677.37 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0441 |
| Residual factor for significantly intense reflections | 0.0341 |
| Weighted residual factors for significantly intense reflections | 0.1014 |
| Weighted residual factors for all reflections included in the refinement | 0.1138 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.898 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4516523.cif |
| 231360 | 2019-11-22 | cif/ Adding structures of 4516523 via cif-deposit CGI script. |
4516523.cif |
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Users of the data should acknowledge the original authors of the
structural data.