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Information card for entry 8104562
Preview
| Coordinates | 8104562.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H12 O |
|---|---|
| Calculated formula | C18 H12 O |
| SMILES | O=C(C)c1cc2cccc3ccc4cccc1c4c23 |
| Title of publication | Synthesis and crystal structure of 4-acetylpyrene, C18H12O |
| Authors of publication | Ran, Zhang; Hui, Wang; Bao-Xi, Miao; Li-Fang, Zhang |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2021 |
| Journal volume | 236 |
| Journal issue | 6 |
| Pages of publication | 1187 - 1190 |
| a | 10.132 ± 0.002 Å |
| b | 10.654 ± 0.002 Å |
| c | 11.73 ± 0.002 Å |
| α | 90.31 ± 0.03° |
| β | 102.38 ± 0.03° |
| γ | 104.81 ± 0.03° |
| Cell volume | 1193.2 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0529 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.1004 |
| Weighted residual factors for all reflections included in the refinement | 0.1037 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.978 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 272882 (current) | 2022-02-09 | cif/ Adding structures of 8104562 via cif-deposit CGI script. |
8104562.cif |
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Users of the data should acknowledge the original authors of the
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