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Information card for entry 2240186
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| Coordinates | 2240186.cif |
|---|---|
| Structure factors | 2240186.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-Nitro-<i>N</i>-(5-nitro-1,3-thiazol-2-yl)benzamide |
|---|---|
| Formula | C10 H6 N4 O5 S |
| Calculated formula | C10 H6 N4 O5 S |
| SMILES | s1c(N(=O)=O)cnc1NC(=O)c1c(N(=O)=O)cccc1 |
| Title of publication | Crystal structure of 2-nitro-<i>N</i>-(5-nitro-1,3-thiazol-2-yl)benzamide |
| Authors of publication | Moreno-Fuquen, Rodolfo; Sánchez, Diego F.; Ellena, Javier |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 12 |
| Pages of publication | o1252 |
| a | 9.6949 ± 0.0002 Å |
| b | 12.4192 ± 0.0002 Å |
| c | 9.8763 ± 0.0002 Å |
| α | 90° |
| β | 94.948 ± 0.001° |
| γ | 90° |
| Cell volume | 1184.7 ± 0.04 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0624 |
| Residual factor for significantly intense reflections | 0.0459 |
| Weighted residual factors for significantly intense reflections | 0.1213 |
| Weighted residual factors for all reflections included in the refinement | 0.1357 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.971 |
| 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. |
2240186.cif 2240186.hkl |
| 181901 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/01 |
2240186.cif 2240186.hkl |
| 181321 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/01. |
2240186.cif 2240186.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240186.cif 2240186.hkl |
| 126941 | 2014-11-12 | cif/ hkl/ Adding structures of 2240186 via cif-deposit CGI script. |
2240186.cif 2240186.hkl |
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Users of the data should acknowledge the original authors of the
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