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Information card for entry 2240585
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| Coordinates | 2240585.cif |
|---|---|
| Structure factors | 2240585.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Nitro-<i>N</i>-(2-nitrophenyl)benzamide |
|---|---|
| Formula | C13 H9 N3 O5 |
| Calculated formula | C13 H9 N3 O5 |
| SMILES | O=C(Nc1c(N(=O)=O)cccc1)c1c(N(=O)=O)cccc1 |
| Title of publication | Crystal structure of 2-nitro-<i>N</i>-(2-nitrophenyl)benzamide |
| Authors of publication | Moreno-Fuquen, Rodolfo; Azcárate, Alexis; Kennedy, Alan R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 6 |
| Pages of publication | o389 - o390 |
| a | 7.7564 ± 0.0002 Å |
| b | 12.1142 ± 0.0004 Å |
| c | 12.9355 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1215.45 ± 0.06 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0355 |
| Residual factor for significantly intense reflections | 0.0335 |
| Weighted residual factors for significantly intense reflections | 0.0861 |
| Weighted residual factors for all reflections included in the refinement | 0.088 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181905 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/05 |
2240585.cif 2240585.hkl |
| 136381 | 2015-05-13 | cif/ hkl/ Adding structures of 2240585 via cif-deposit CGI script. |
2240585.cif 2240585.hkl |
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Users of the data should acknowledge the original authors of the
structural data.