Crystallography Open Database
| COD Home |
|---|
| Accessing COD Data |
|---|
| Add Your Data |
|---|
| Documentation |
|---|
CIF Information Card
Information card for 7205787
7205786 << 7205787 >> 7205788Preview
|
Coordinates |
7205787.cif |
Structure parameters
| Formula | - C13 H8 N2 O3 S - |
| Calculated formula | - C13 H8 N2 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 | 7.665 ± 0.003 Å |
| b | 19.245 ± 0.007 Å |
| c | 8.027 ± 0.002 Å |
| α | 90° |
| β | 99.656 ± 0.014° |
| γ | 90° |
| Cell volume | 1167.3 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Hermann-Mauguin symmetry space group | P 1 21/n 1 |
| Hall symmetry space group | -P 2yn |
| Residual factor for all reflections | 0.063 |
| Residual factor for observed reflections | 0.0377 |
| Weighted residual factors for the observed reflections | 0.0821 |
| Weighted residual factors for all reflections included in the refinement | 0.0926 |
| Goodness-of-fit parameter for observed reflections | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |