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Information card for entry 2105863
Preview
| Coordinates | 2105863.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | o-dibromobenzene |
|---|---|
| Chemical name | 1,2-dibromobenzene |
| Formula | C6 H4 Br2 |
| Calculated formula | C6 H4 Br2 |
| SMILES | Brc1ccccc1Br |
| Title of publication | Structure–melting relations in isomeric dibromobenzenes |
| Authors of publication | Dziubek, Kamil F.; Katrusiak, Andrzej |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | 492 - 497 |
| a | 7.8346 ± 0.0019 Å |
| b | 15.27 ± 0.004 Å |
| c | 11.684 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1397.8 ± 0.6 Å3 |
| Cell temperature | 250 ± 2 K |
| Ambient diffraction temperature | 250 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1311 |
| Residual factor for significantly intense reflections | 0.0548 |
| Weighted residual factors for significantly intense reflections | 0.1165 |
| Weighted residual factors for all reflections included in the refinement | 0.146 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.992 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2105863.cif |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105863.cif |
| 115008 | 2014-06-01 | cif/ hkl/ Adding structures of 2105858, 2105859, 2105860, 2105861, 2105862, 2105863 via cif-deposit CGI script. |
2105863.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.