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Information card for entry 2011044
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| Coordinates | 2011044.cif |
|---|---|
| Structure factors | 2011044.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3,5-difluoro-4-nitropyridine N-oxide |
|---|---|
| Formula | C5 H2 F2 N2 O3 |
| Calculated formula | C5 H2 F2 N2 O3 |
| SMILES | n1(cc(c(c(c1)F)N(=O)=O)F)=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 | 5.479 ± 0.002 Å |
| b | 10.84 ± 0.004 Å |
| c | 11.159 ± 0.003 Å |
| α | 90° |
| β | 104.12 ± 0.01° |
| γ | 90° |
| Cell volume | 642.7 ± 0.4 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.064 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for all reflections included in the refinement | 0.104 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.143 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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