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Information card for entry 4512828
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| Coordinates | 4512828.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | dibromoimidazole |
|---|---|
| Chemical name | 4,5-dibromo-1H-imidazole |
| Formula | C3 H2 Br2 N2 |
| Calculated formula | C3 H2 Br2 N2 |
| SMILES | Brc1[nH]cnc1Br |
| Title of publication | Halogen and Hydrogen Bond Architectures in Switchable Chains of Di- and Trihaloimidazoles |
| Authors of publication | Andrzejewski, Michał; Marciniak, Jędrzej; Rajewski, Kacper W.; Katrusiak, Andrzej |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 4 |
| Pages of publication | 1658 |
| a | 6.8566 ± 0.0004 Å |
| b | 6.8566 ± 0.0004 Å |
| c | 25.535 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1200.48 ± 0.14 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 92 |
| Hermann-Mauguin space group symbol | P 41 21 2 |
| Hall space group symbol | P 4abw 2nw |
| Residual factor for all reflections | 0.2279 |
| Residual factor for significantly intense reflections | 0.0766 |
| Weighted residual factors for significantly intense reflections | 0.1659 |
| Weighted residual factors for all reflections included in the refinement | 0.2121 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.888 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4512828.cif |
| 179676 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/28. |
4512828.cif |
| 134730 | 2015-04-04 | cif/ Updating files of 4512828, 4512829, 4512830, 4512831, 4512832, 4512833 Original log message: Adding full bibliography for 4512828--4512833.cif. |
4512828.cif |
| 133586 | 2015-03-07 | cif/ Adding structures of 4512828, 4512829, 4512830, 4512831, 4512832, 4512833 via cif-deposit CGI script. |
4512828.cif |
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Users of the data should acknowledge the original authors of the
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