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Information card for entry 2022861
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| Coordinates | 2022861.cif |
|---|---|
| Structure factors | 2022861.hkl |
| Original IUCr paper | HTML |
| Common name | 2,6-Dibromo-3,4,5-trimethoxybenzoic acid |
|---|---|
| Chemical name | 2,6-Dibromo-3,4,5-trimethoxybenzoic acid |
| Formula | C10 H10 Br2 O5 |
| Calculated formula | C10 H10 Br2 O5 |
| Title of publication | 2,6-Dibromo-3,4,5-trimethoxybenzoic acid |
| Authors of publication | Meurer, Florian; Dimova, Tanya; Bodensteiner, Michael; Kolev, Iliyan |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | 10 |
| a | 11.4047 ± 0.0009 Å |
| b | 7.1107 ± 0.0003 Å |
| c | 16.8997 ± 0.0013 Å |
| α | 90° |
| β | 107.009 ± 0.008° |
| γ | 90° |
| Cell volume | 1310.54 ± 0.16 Å3 |
| Cell temperature | 100 ± 0.12 K |
| Ambient diffraction temperature | 100 ± 0.12 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0875 |
| Residual factor for significantly intense reflections | 0.0528 |
| Weighted residual factors for significantly intense reflections | 0.1066 |
| Weighted residual factors for all reflections included in the refinement | 0.1231 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0578 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 286351 (current) | 2023-09-15 | cif/ hkl/ Adding structures of 2022861 via cif-deposit CGI script. |
2022861.cif 2022861.hkl |
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