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Information card for entry 1556825
Preview
| Coordinates | 1556825.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H14 |
|---|---|
| Calculated formula | C20 H14 |
| SMILES | C12c3ccccc3C(c3c1cccc3)c1c2cccc1 |
| Title of publication | Yes, one can obtain better quality structures from routine X-ray data collection. |
| Authors of publication | Sanjuan-Szklarz, W Fabiola; Hoser, Anna A.; Gutmann, Matthias; Madsen, Anders Østergaard; Woźniak, Krzysztof |
| Journal of publication | IUCrJ |
| Year of publication | 2016 |
| Journal volume | 3 |
| Journal issue | Pt 1 |
| Pages of publication | 61 - 70 |
| a | 8.0798 ± 0.0003 Å |
| b | 8.1645 ± 0.0003 Å |
| c | 20.3778 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1344.27 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 99.97 K |
| Number of distinct elements | 2 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0337 |
| Residual factor for significantly intense reflections | 0.0328 |
| Weighted residual factors for significantly intense reflections | 0.0935 |
| Weighted residual factors for all reflections included in the refinement | 0.0943 |
| Goodness-of-fit parameter for all reflections | 2.62 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.122 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1556825.cif |
| 246060 | 2019-12-26 | cif/ Adding structures of 1556808, 1556809, 1556810, 1556811, 1556812, 1556813, 1556814, 1556815, 1556816, 1556817, 1556818, 1556819, 1556820, 1556821, 1556822, 1556823, 1556824, 1556825, 1556826, 1556827, 1556828 via cif-deposit CGI script. |
1556825.cif |
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Users of the data should acknowledge the original authors of the
structural data.