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Information card for entry 1557320
Preview
| Coordinates | 1557320.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 5-Nitro-2,3-bis(thien-2-yl)quinoxaline |
|---|---|
| Chemical name | 5-Nitro-2,3-bis(thiophen-2-yl)quinoxaline |
| Formula | C16 H9 N3 O2 S2 |
| Calculated formula | C16 H9 N3 O2 S2 |
| SMILES | s1c(c2nc3c(nc2c2sccc2)c(N(=O)=O)ccc3)ccc1 |
| Title of publication | 5-Nitro-2,3-bis(thiophen-2-yl)quinoxaline |
| Authors of publication | de Freitas, Jorge F.; Brown, Shayne; Oberndorfer, James S.; Crundwell, Guy |
| Journal of publication | IUCrData |
| Year of publication | 2020 |
| Journal volume | 5 |
| Journal issue | 2 |
| Pages of publication | x200196 |
| a | 9.6598 ± 0.0004 Å |
| b | 7.4249 ± 0.0003 Å |
| c | 11.2457 ± 0.0006 Å |
| α | 90° |
| β | 109.745 ± 0.005° |
| γ | 90° |
| Cell volume | 759.15 ± 0.06 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0777 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.0696 |
| Weighted residual factors for all reflections included in the refinement | 0.0764 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.807 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1557320.cif |
| 248211 | 2020-02-15 | cif/ Adding structures of 1557320 via cif-deposit CGI script. |
1557320.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.