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Information card for entry 2239273
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| Coordinates | 2239273.cif |
|---|---|
| Structure factors | 2239273.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2-Methyl-4-nitropyridine <i>N</i>-oxide |
|---|---|
| Formula | C6 H6 N2 O3 |
| Calculated formula | C6 H6 N2 O3 |
| SMILES | O=N(=O)c1ccn(c(c1)C)=O |
| Title of publication | Redetermination of 2-methyl-4-nitropyridine <i>N</i>-oxide |
| Authors of publication | Peukert, Max; Seichter, Wilhelm; Weber, Edwin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 4 |
| Pages of publication | o426 - o427 |
| a | 8.6775 ± 0.0007 Å |
| b | 12.4069 ± 0.001 Å |
| c | 6.1995 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 667.44 ± 0.09 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 57 |
| Hermann-Mauguin space group symbol | P b c m |
| Hall space group symbol | -P 2c 2b |
| Residual factor for all reflections | 0.0538 |
| Residual factor for significantly intense reflections | 0.0485 |
| Weighted residual factors for significantly intense reflections | 0.1397 |
| Weighted residual factors for all reflections included in the refinement | 0.1467 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.103 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239273.cif 2239273.hkl |
| 181892 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/92. |
2239273.cif 2239273.hkl |
| 181311 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/92. |
2239273.cif 2239273.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239273.cif 2239273.hkl |
| 108845 | 2014-04-03 | cif/ hkl/ Adding structures of 2239273 via cif-deposit CGI script. |
2239273.cif 2239273.hkl |
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