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Information card for entry 4516530
Preview
| Coordinates | 4516530.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Coronene |
|---|---|
| Formula | C24 H12 |
| Calculated formula | C24 H12 |
| SMILES | 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 | 10.0086 ± 0.0004 Å |
| b | 4.6651 ± 0.0002 Å |
| c | 15.5437 ± 0.0006 Å |
| α | 90° |
| β | 106.576 ± 0.003° |
| γ | 90° |
| Cell volume | 695.59 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 2 |
| 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 | 0.0573 |
| Residual factor for significantly intense reflections | 0.0454 |
| Weighted residual factors for significantly intense reflections | 0.1272 |
| Weighted residual factors for all reflections included in the refinement | 0.134 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.131 |
| 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 |
|---|---|---|---|
| 231367 (current) | 2019-11-22 | cif/ Adding structures of 4516530 via cif-deposit CGI script. |
4516530.cif |
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Users of the data should acknowledge the original authors of the
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