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Information card for entry 3500070
Preview
| Coordinates | 3500070.cif |
|---|---|
| Structure factors | 3500070.hkl |
| Chemical name | 5-Bromo-2(1H)-pyridone |
|---|---|
| Formula | C5 H4 Br N O |
| Calculated formula | C5 H4 Br N O |
| Authors of publication | Thierry Maris |
| Journal of publication | Personal communication to COD |
| Year of publication | 2017 |
| a | 13.1602 ± 0.0007 Å |
| b | 9.0351 ± 0.0005 Å |
| c | 11.5554 ± 0.0009 Å |
| α | 90° |
| β | 121.185 ± 0.001° |
| γ | 90° |
| Cell volume | 1175.44 ± 0.13 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0375 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.1057 |
| Weighted residual factors for all reflections included in the refinement | 0.1058 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.165 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 197526 (current) | 2017-06-05 | cif/ hkl/ Adding structures of 3500070 via cif-deposit CGI script. |
3500070.cif 3500070.hkl |
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Users of the data should acknowledge the original authors of the
structural data.