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Information card for entry 1555270
Preview
| Coordinates | 1555270.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C51 H38 O20 |
|---|---|
| Calculated formula | C51 H38 O20 |
| SMILES | OC(=O)c1cc(cc(c1)C(=O)O)C(=O)O.O=C(O)c1cc(cc(c1)C(=O)O)C(=O)O.O=C(O)c1cc(cc(c1)C(=O)O)C(=O)O.O(c1ccccc1)c1ccccc1.O(c1ccccc1)c1ccccc1 |
| Title of publication | Mining predicted crystal structure landscapes with high throughput crystallisation: old molecules, new insights |
| Authors of publication | Cui, Peng; McMahon, David P.; Spackman, Peter R.; Alston, Ben M.; Little, Marc A.; Day, Graeme M.; Cooper, Andrew I. |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| Journal volume | 10 |
| Journal issue | 43 |
| Pages of publication | 9988 |
| a | 10.5024 ± 0.00006 Å |
| b | 15.8859 ± 0.00007 Å |
| c | 16.6093 ± 0.00007 Å |
| α | 113.726 ± 0.0004° |
| β | 98.448 ± 0.0004° |
| γ | 106.802 ± 0.0004° |
| Cell volume | 2316.46 ± 0.02 Å3 |
| Cell temperature | 200 K |
| Ambient diffraction temperature | 200 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 | 0.0559 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.1345 |
| Weighted residual factors for all reflections included in the refinement | 0.1429 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.6889 Å |
| 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. |
1555270.cif |
| 238432 | 2019-11-24 | cif/ Adding structures of 1555259, 1555260, 1555261, 1555262, 1555263, 1555264, 1555265, 1555266, 1555267, 1555268, 1555269, 1555270, 1555271, 1555272, 1555273, 1555274, 1555275 via cif-deposit CGI script. |
1555270.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.