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Information card for entry 2239052
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| Coordinates | 2239052.cif |
|---|---|
| Structure factors | 2239052.hkl |
| Original IUCr paper | HTML |
| Chemical name | 7-Nitro-2-phenylimidazo[2,1-<i>b</i>][1,3]benzothiazole |
|---|---|
| Formula | C15 H9 N3 O2 S |
| Calculated formula | C15 H9 N3 O2 S |
| SMILES | n1c(cn2c3ccc(N(=O)=O)cc3sc12)c1ccccc1 |
| Title of publication | 7-Nitro-2-phenylimidazo[2,1-<i>b</i>][1,3]benzothiazole |
| Authors of publication | Bunev, Alexander S.; Sukhonosova, Elena V.; Statsyuk, Vladimir E.; Ostapenko, Gennady I.; Khrustalev, Victor N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | o143 - o144 |
| a | 6.8068 ± 0.0003 Å |
| b | 21.0244 ± 0.0009 Å |
| c | 9.0699 ± 0.0004 Å |
| α | 90° |
| β | 105.077 ± 0.001° |
| γ | 90° |
| Cell volume | 1253.3 ± 0.09 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.054 |
| Residual factor for significantly intense reflections | 0.0412 |
| Weighted residual factors for significantly intense reflections | 0.102 |
| Weighted residual factors for all reflections included in the refinement | 0.1104 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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