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Information card for entry 2240953
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| Coordinates | 2240953.cif |
|---|---|
| Structure factors | 2240953.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,3-Dibromo-2-iodo-5-nitrobenzene |
|---|---|
| Formula | C6 H2 Br2 I N O2 |
| Calculated formula | C6 H2 Br2 I N O2 |
| SMILES | Brc1c(I)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 | 13.548 ± 0.003 Å |
| b | 20.037 ± 0.003 Å |
| c | 9.123 ± 0.002 Å |
| α | 90° |
| β | 130.37 ± 0.02° |
| γ | 90° |
| Cell volume | 1886.8 ± 0.9 Å3 |
| Cell temperature | 298 ± 1 K |
| Ambient diffraction temperature | 298 ± 1 K |
| Number of distinct elements | 6 |
| 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 | 0.2067 |
| Residual factor for significantly intense reflections | 0.0609 |
| Weighted residual factors for significantly intense reflections | 0.1082 |
| Weighted residual factors for all reflections included in the refinement | 0.1529 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.953 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181909 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240953.cif 2240953.hkl |
| 152453 | 2015-07-23 | cif/ hkl/ Adding structures of 2240952, 2240953 via cif-deposit CGI script. |
2240953.cif 2240953.hkl |
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Users of the data should acknowledge the original authors of the
structural data.