Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1555274
Preview
| Coordinates | 1555274.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H10 O8 |
|---|---|
| Calculated formula | C9 H6 O8 |
| 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 | 16.5141 ± 0.0006 Å |
| b | 16.5141 ± 0.0006 Å |
| c | 9.7096 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 2293.2 ± 0.15 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 3 |
| Space group number | 152 |
| Hermann-Mauguin space group symbol | P 31 2 1 |
| Hall space group symbol | P 31 2" |
| Residual factor for all reflections | 0.074 |
| Residual factor for significantly intense reflections | 0.0638 |
| Weighted residual factors for significantly intense reflections | 0.2062 |
| Weighted residual factors for all reflections included in the refinement | 0.2217 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| 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. |
1555274.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.