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Information card for entry 2239113
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| Coordinates | 2239113.cif |
|---|---|
| Structure factors | 2239113.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(4-Methylphenylsulfonyl)-5,6-dinitro-1<i>H</i>-indazole |
|---|---|
| Formula | C14 H10 N4 O6 S |
| Calculated formula | C14 H10 N4 O6 S |
| SMILES | c12cc(c(cc1cnn2S(=O)(=O)c1ccc(cc1)C)N(=O)=O)N(=O)=O |
| Title of publication | 1-(4-Methylphenylsulfonyl)-5,6-dinitro-1<i>H</i>-indazole |
| Authors of publication | Oulemda, Bassou; Rakib, El Mostapha; Abbassi, Najat; Saadi, Mohamed; El Ammari, Lahcen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 1 |
| Pages of publication | o101 |
| a | 7.4125 ± 0.0003 Å |
| b | 8.5371 ± 0.0003 Å |
| c | 13.0825 ± 0.0005 Å |
| α | 90.401 ± 0.002° |
| β | 95.707 ± 0.002° |
| γ | 111.302 ± 0.002° |
| Cell volume | 766.66 ± 0.05 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0475 |
| Residual factor for significantly intense reflections | 0.0423 |
| Weighted residual factors for significantly intense reflections | 0.1188 |
| Weighted residual factors for all reflections included in the refinement | 0.1246 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181891 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/91. |
2239113.cif 2239113.hkl |
| 181310 | 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 2/23/91. |
2239113.cif 2239113.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. |
2239113.cif 2239113.hkl |
| 105002 | 2014-03-11 | cif/ hkl/ Adding structures of 2239113 via cif-deposit CGI script. |
2239113.cif 2239113.hkl |
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Users of the data should acknowledge the original authors of the
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