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Information card for entry 7125067
Preview
| Coordinates | 7125067.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C4 H4 N2 O2.5 S0.5 |
|---|---|
| Calculated formula | C4 H4 N2 O2.5 S0.5 |
| Title of publication | Alloying barbituric and thiobarbituric acids: from solid solutions to a highly stable keto co-crystal form. |
| Authors of publication | Shemchuk, O.; Braga, D.; Grepioni, F. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2016 |
| Journal volume | 52 |
| Journal issue | 79 |
| Pages of publication | 11815 - 11818 |
| a | 8.533 ± 0.001 Å |
| b | 13.0141 ± 0.001 Å |
| c | 9.6918 ± 0.0012 Å |
| α | 90° |
| β | 92.131 ± 0.001° |
| γ | 90° |
| Cell volume | 1075.5 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1644 |
| Residual factor for significantly intense reflections | 0.0856 |
| Weighted residual factors for significantly intense reflections | 0.1302 |
| Weighted residual factors for all reflections included in the refinement | 0.1552 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.167 |
| 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 |
|---|---|---|---|
| 234484 (current) | 2019-11-23 | cif/ Adding structures of 7125067, 7125068, 7125069 via cif-deposit CGI script. |
7125067.cif |
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Users of the data should acknowledge the original authors of the
structural data.