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Information card for entry 8105636
Preview
| Coordinates | 8105636.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H6 N2 O3 |
|---|---|
| Calculated formula | C9 H6 N2 O3 |
| SMILES | O=N(=O)c1cc2ccccc2n(=O)c1 |
| Title of publication | Crystal structure of 3-nitroquinoline 1-oxide, C9H6N2O3 |
| Authors of publication | Mi, Xia; Wang, Xinling |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2019 |
| Journal volume | 234 |
| Journal issue | 2 |
| Pages of publication | 335 - 336 |
| a | 8.7156 ± 0.0003 Å |
| b | 9.4003 ± 0.0003 Å |
| c | 19.8188 ± 0.0007 Å |
| α | 90° |
| β | 97.426 ± 0.003° |
| γ | 90° |
| Cell volume | 1610.12 ± 0.1 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291.15 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0591 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.1279 |
| Weighted residual factors for all reflections included in the refinement | 0.1347 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276536 (current) | 2022-07-04 | cif/ Adding structures of 8105636 via cif-deposit CGI script. |
8105636.cif |
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Users of the data should acknowledge the original authors of the
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