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CIF Information Card
Information card for 7205786
7205785 << 7205786 >> 7205787Preview
|
Coordinates |
7205786.cif |
Structure parameters
| Formula | - C13 H6 Br N O3 S - |
| Calculated formula | - C13 H6 Br N O3 S - |
| Title of publication | Evaluation of intermolecular interactions in thioxanthone derivatives: substituent effect on crystal diversity |
| Authors of publication | Jacob, C.; da Piedade, Fátima M.; Robalo, M. Paula; Duarte, M. Teresa |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 7 |
| Pages of publication | 2604 |
| a | 7.772 ± 0.003 Å |
| b | 11.979 ± 0.004 Å |
| c | 13.235 ± 0.005 Å |
| α | 90° |
| β | 104.844 ± 0.005° |
| γ | 90° |
| Cell volume | 1191.1 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Hermann-Mauguin symmetry space group | P 1 21/n 1 |
| Hall symmetry space group | -P 2yn |
| Residual factor for all reflections | 0.1099 |
| Residual factor for observed reflections | 0.0847 |
| Weighted residual factors for the observed reflections | 0.2288 |
| Weighted residual factors for all reflections included in the refinement | 0.2477 |
| Goodness-of-fit parameter for observed reflections | 1.048 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |