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Information card for entry 2011045
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| Coordinates | 2011045.cif |
|---|---|
| Structure factors | 2011045.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3,5-diamino-4-nitropyridine N-oxide monohydrate |
|---|---|
| Formula | C5 H8 N4 O4 |
| Calculated formula | C5 H8 N4 O4 |
| SMILES | n1(cc(c(c(c1)N)N(=O)=O)N)=O.O |
| Title of publication | 3,5-Difluoro-4-nitropyridine <i>N</i>-oxide and 3,5-diamino-4-nitropyridine <i>N</i>-oxide monohydrate |
| Authors of publication | Batsanov, Andrei S. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2000 |
| Journal volume | 56 |
| Journal issue | 6 |
| Pages of publication | e269 - e270 |
| a | 7 ± 0.001 Å |
| b | 13.123 ± 0.001 Å |
| c | 8.263 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 759.05 ± 0.15 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.042 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for all reflections included in the refinement | 0.0933 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|
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