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Information card for entry 2241194
Preview
| Coordinates | 2241194.cif |
|---|---|
| Structure factors | 2241194.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-Chloro-1-methyl-5-nitro-1<i>H</i>-indazole |
|---|---|
| Formula | C8 H6 Cl N3 O2 |
| Calculated formula | C8 H6 Cl N3 O2 |
| SMILES | Clc1nn(c2c1cc(N(=O)=O)cc2)C |
| Title of publication | Crystal structure of 3-chloro-1-methyl-5-nitro-1<i>H</i>-indazole |
| Authors of publication | Kouakou, Assoman; Rakib, El Mostapha; Chigr, Mohamed; Saadi, Mohamed; El Ammari, Lahcen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 11 |
| Pages of publication | o834 - o835 |
| a | 3.8273 ± 0.0002 Å |
| b | 14.678 ± 0.006 Å |
| c | 15.549 ± 0.006 Å |
| α | 90° |
| β | 96.13 ± 0.009° |
| γ | 90° |
| Cell volume | 868.5 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0497 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.1092 |
| Weighted residual factors for all reflections included in the refinement | 0.1147 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241194.cif 2241194.hkl |
| 181912 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/11. |
2241194.cif 2241194.hkl |
| 164405 | 2015-10-10 | cif/ hkl/ Adding structures of 2241194 via cif-deposit CGI script. |
2241194.cif 2241194.hkl |
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Users of the data should acknowledge the original authors of the
structural data.