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Information card for entry 1548677
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| Coordinates | 1548677.cif |
|---|---|
| Structure factors | 1548677.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Chloro-4-nitropyridine <i>N</i>-oxide |
|---|---|
| Formula | C5 H3 Cl N2 O3 |
| Calculated formula | C5 H3 Cl N2 O3 |
| SMILES | Clc1n(=O)ccc(N(=O)=O)c1 |
| Title of publication | 2-Chloro-4-nitropyridine <i>N</i>-oxide |
| Authors of publication | Shafer, Sarah K.; Lynch, Will E.; Padgett, Clifford W. |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 1 |
| Pages of publication | x180016 |
| a | 5.9238 ± 0.0014 Å |
| b | 9.735 ± 0.002 Å |
| c | 22.444 ± 0.008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1294.3 ± 0.6 Å3 |
| Cell temperature | 176 ± 2 K |
| Ambient diffraction temperature | 176 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0718 |
| Residual factor for significantly intense reflections | 0.0496 |
| Weighted residual factors for significantly intense reflections | 0.1204 |
| Weighted residual factors for all reflections included in the refinement | 0.1316 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 205185 (current) | 2018-01-13 | cif/ hkl/ Adding structures of 1548677 via cif-deposit CGI script. |
1548677.cif 1548677.hkl |
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