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Information card for entry 2239389
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| Coordinates | 2239389.cif |
|---|---|
| Structure factors | 2239389.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 4-Bromo-<i>N</i>-(2-nitrophenyl)benzamide |
|---|---|
| Chemical name | 4-Bromo-<i>N</i>-(2-nitrophenyl)-benzamide |
| Formula | C13 H9 Br N2 O3 |
| Calculated formula | C13 H9 Br N2 O3 |
| SMILES | Brc1ccc(cc1)C(=O)Nc1c(N(=O)=O)cccc1 |
| Title of publication | 4-Bromo-<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 | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | o344 |
| a | 3.8338 ± 0.0004 Å |
| b | 12.6784 ± 0.0013 Å |
| c | 24.918 ± 0.002 Å |
| α | 81.875 ± 0.008° |
| β | 88.386 ± 0.007° |
| γ | 85.46 ± 0.008° |
| Cell volume | 1195.1 ± 0.2 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 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 | 0.0711 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.1176 |
| Weighted residual factors for all reflections included in the refinement | 0.1354 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2239389.cif 2239389.hkl |
| 181893 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/93. |
2239389.cif 2239389.hkl |
| 181312 | 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 2/23/93. |
2239389.cif 2239389.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. |
2239389.cif 2239389.hkl |
| 110672 | 2014-04-19 | cif/ hkl/ Adding structures of 2239389 via cif-deposit CGI script. |
2239389.cif 2239389.hkl |
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