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Information card for entry 2101555
Preview
| Coordinates | 2101555.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 1,3,4-trifluoro-2-nitrophenothiazine |
|---|---|
| Formula | C12 H5 F3 N2 O2 S |
| Calculated formula | C12 H5 F3 N2 O2 S |
| SMILES | S1c2ccccc2Nc2c(F)c(N(=O)=O)c(F)c(F)c12 |
| Title of publication | Planarity of nitro-substituted phenothiazines |
| Authors of publication | Brock, C. P.; DeLaLuz, P. J.; Golinski, M.; Lloyd, M. A.; Vanaman, T. C.; Watt, D. S. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 1996 |
| Journal volume | 52 |
| Journal issue | 4 |
| Pages of publication | 713 - 719 |
| a | 6.9087 ± 0.0007 Å |
| b | 11.9009 ± 0.0004 Å |
| c | 14.3626 ± 0.0012 Å |
| α | 85.715 ± 0.004° |
| β | 78.994 ± 0.009° |
| γ | 82.86 ± 0.006° |
| Cell volume | 1148.6 ± 0.16 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1619 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for all reflections | 0.1914 |
| Weighted residual factors for significantly intense reflections | 0.116 |
| Goodness-of-fit parameter for all reflections | 1.025 |
| Goodness-of-fit parameter for significantly intense reflections | 1.14 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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