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Information card for entry 7157910
Preview
| Coordinates | 7157910.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 7''-bromo-5'',8''-dimethoxy-[6,6''-bipyrrolo[1,2-a]benzimidazole]-5,8-dione |
|---|---|
| Formula | C22 H19 Br N4 O4 |
| Calculated formula | C22 H19 Br N4 O4 |
| Title of publication | Ring-fused dimethoxybenzimidazole-benzimidazolequinone (DMBBQ): tunable halogenation and quinone formation using NaX/Oxone. |
| Authors of publication | Conboy, Darren; Kielty, Patrick; Bear, Joseph C.; Cockcroft, Jeremy K.; Farràs, Pau; McArdle, Patrick; Singer, Richard J.; Smith, Dennis A.; Aldabbagh, Fawaz |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2021 |
| Journal volume | 19 |
| Journal issue | 12 |
| Pages of publication | 2716 - 2724 |
| a | 23.3635 ± 0.0002 Å |
| b | 9.5879 ± 0.0001 Å |
| c | 17.6817 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3960.82 ± 0.07 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0434 |
| Residual factor for significantly intense reflections | 0.0431 |
| Weighted residual factors for significantly intense reflections | 0.1161 |
| Weighted residual factors for all reflections included in the refinement | 0.1163 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.153 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7157910.cif |
| 263856 | 2021-04-05 | cif/ Updating files of 7157908, 7157909, 7157910 Original log message: Adding full bibliography for 7157908--7157910.cif. |
7157910.cif |
| 262292 | 2021-02-27 | cif/ Adding structures of 7157908, 7157909, 7157910 via cif-deposit CGI script. |
7157910.cif |
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Users of the data should acknowledge the original authors of the
structural data.