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Information card for entry 1548039
Preview
| Coordinates | 1548039.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H12 |
|---|---|
| Calculated formula | C24 H12 |
| SMILES | c1c2ccc3ccc4ccc5ccc6ccc(c1)c1c2c3c4c5c61 |
| Title of publication | An unforeseen polymorph of coronene by the application of magnetic fields during crystal growth |
| Authors of publication | Jason Potticary; Lui R. Terry; Christopher Bell; Alexandros N. Papanikolopoulos; Peter C. M. Christianen; Hans Engelkamp; Andrew M. Collins; Claudio Fontanesi; Gabriele Kociok-Kohn; Simon Crampin; Enrico Da Como; Simon R. Hall |
| Journal of publication | Nature Communications |
| Year of publication | 2016 |
| Journal volume | 7 |
| Pages of publication | 11555 |
| a | 10.3855 ± 0.0012 Å |
| b | 3.8212 ± 0.0003 Å |
| c | 17.2111 ± 0.0018 Å |
| α | 90° |
| β | 96.235 ± 0.01° |
| γ | 90° |
| Cell volume | 678.98 ± 0.12 Å3 |
| Cell temperature | 80 ± 2 K |
| Ambient diffraction temperature | 80 ± 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 | 0.1043 |
| Residual factor for significantly intense reflections | 0.0752 |
| Weighted residual factors for significantly intense reflections | 0.1913 |
| Weighted residual factors for all reflections included in the refinement | 0.2203 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1548039.cif |
| 203164 | 2017-11-14 | cif/ Adding structures of 1548039 via cif-deposit CGI script. |
1548039.cif |
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Users of the data should acknowledge the original authors of the
structural data.