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Information card for entry 2239782
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| Coordinates | 2239782.cif |
|---|---|
| Structure factors | 2239782.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>-(4-methylphenyl)-3-nitropyridin-2-amine |
|---|---|
| Formula | C12 H11 N3 O2 |
| Calculated formula | C12 H11 N3 O2 |
| SMILES | O=N(=O)c1c(Nc2ccc(cc2)C)nccc1 |
| Title of publication | Crystal structure of a new monoclinic polymorph of <i>N</i>-(4-methylphenyl)-3-nitropyridin-2-amine |
| Authors of publication | Aznan, Aina Mardia Akhmad; Abdullah, Zanariah; Lee, Vannajan Sanghiran; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 8 |
| Pages of publication | 58 - 61 |
| a | 11.4079 ± 0.0006 Å |
| b | 13.1968 ± 0.0008 Å |
| c | 14.3681 ± 0.0007 Å |
| α | 90° |
| β | 96.387 ± 0.005° |
| γ | 90° |
| Cell volume | 2149.7 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0614 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.108 |
| Weighted residual factors for all reflections included in the refinement | 0.1236 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
2239782.cif 2239782.hkl |
| 181897 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/97. |
2239782.cif 2239782.hkl |
| 181316 | 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 2/23/97. |
2239782.cif 2239782.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. |
2239782.cif 2239782.hkl |
| 120571 | 2014-07-19 | cif/ hkl/ Adding structures of 2239782 via cif-deposit CGI script. |
2239782.cif 2239782.hkl |
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