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Information card for entry 1555271
Preview
| Coordinates | 1555271.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H16.75 O11.38 |
|---|---|
| Calculated formula | C9 H6 O11.375 |
| 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 | 25.768 ± 0.004 Å |
| b | 16.425 ± 0.002 Å |
| c | 3.6006 ± 0.0005 Å |
| α | 90° |
| β | 93.333 ± 0.004° |
| γ | 90° |
| Cell volume | 1521.3 ± 0.4 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 3 |
| Space group number | 12 |
| Hermann-Mauguin space group symbol | C 1 2/m 1 |
| Hall space group symbol | -C 2y |
| Residual factor for all reflections | 0.1014 |
| Residual factor for significantly intense reflections | 0.0887 |
| Weighted residual factors for significantly intense reflections | 0.2374 |
| Weighted residual factors for all reflections included in the refinement | 0.2458 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.785 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 238432 (current) | 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. |
1555271.cif |
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Users of the data should acknowledge the original authors of the
structural data.