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Information card for entry 2108149
Preview
| Coordinates | 2108149.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H10 O2 |
|---|---|
| Calculated formula | C16 H10 O2 |
| SMILES | C12C(=O)C(=CC3=CC=CC=C(C=2)C3=O)C=CC=C1 |
| Title of publication | Exploring charge density analysis in crystals at high pressure: data collection, data analysis and advanced modelling |
| Authors of publication | Casati, Nicola; Genoni, Alessandro; Meyer, Benjamin; Krawczuk, Anna; Macchi, Piero |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 4 |
| Pages of publication | 584 - 597 |
| a | 8.6187 ± 0.0003 Å |
| b | 11.5861 ± 0.0006 Å |
| c | 8.6105 ± 0.0003 Å |
| α | 90° |
| β | 92.788 ± 0.003° |
| γ | 90° |
| Cell volume | 858.8 ± 0.06 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.138 |
| Residual factor for significantly intense reflections | 0.068 |
| Weighted residual factors for all reflections included in the refinement | 0.063 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.798 |
| Diffraction radiation wavelength | 0.31073 Å |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199406 (current) | 2017-07-29 | cif/ Adding structures of 2108149 via cif-deposit CGI script. |
2108149.cif |
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Users of the data should acknowledge the original authors of the
structural data.