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CIF Information Card
Information card for 7205784
7205783 << 7205784 >> 7205785Preview
|
Coordinates |
7205784.cif |
Structure parameters
| Formula | - C13 H8 Br N O4 S - |
| Calculated formula | - C13 H8 Br N O4 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 | 7.049 ± 0.002 Å |
| b | 11.888 ± 0.003 Å |
| c | 16.218 ± 0.005 Å |
| α | 86.15 ± 0.01° |
| β | 84.556 ± 0.0014° |
| γ | 86.298 ± 0.0011° |
| Cell volume | 1347.5 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Hermann-Mauguin symmetry space group | P -1 |
| Hall symmetry space group | -P 1 |
| Residual factor for all reflections | 0.1207 |
| Residual factor for observed reflections | 0.0605 |
| Weighted residual factors for the observed reflections | 0.1496 |
| Weighted residual factors for all reflections included in the refinement | 0.1695 |
| Goodness-of-fit parameter for observed reflections | 0.951 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |