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Information card for entry 2240952
Preview
| Coordinates | 2240952.cif |
|---|---|
| Structure factors | 2240952.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1,2,3-Tribromo-5-nitrobenzene |
|---|---|
| Formula | C6 H2 Br3 N O2 |
| Calculated formula | C6 H2 Br3 N O2 |
| SMILES | Brc1c(Br)c(Br)cc(c1)N(=O)=O |
| Title of publication | Anomalous halogen bonds in the crystal structures of 1,2,3-tribromo-5-nitrobenzene and 1,3-dibromo-2-iodo-5-nitrobenzene |
| Authors of publication | Romero, José A.; Aguirre Hernández, Gerardo; Bernès, Sylvain |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| Pages of publication | 960 - 964 |
| a | 7.641 ± 0.005 Å |
| b | 8.04 ± 0.005 Å |
| c | 14.917 ± 0.006 Å |
| α | 83.91 ± 0.03° |
| β | 79.86 ± 0.04° |
| γ | 81.49 ± 0.04° |
| Cell volume | 889.1 ± 0.9 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 1 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 | 0.111 |
| Residual factor for significantly intense reflections | 0.066 |
| Weighted residual factors for significantly intense reflections | 0.1593 |
| Weighted residual factors for all reflections included in the refinement | 0.1963 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.473 |
| 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. |
2240952.cif 2240952.hkl |
| 181909 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240952.cif 2240952.hkl |
| 152453 | 2015-07-23 | cif/ hkl/ Adding structures of 2240952, 2240953 via cif-deposit CGI script. |
2240952.cif 2240952.hkl |
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Users of the data should acknowledge the original authors of the
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