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Information card for entry 2101566
Preview
| Coordinates | 2101566.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C12 H12 Br2 O6 |
|---|---|
| Calculated formula | C12 H12 Br2 O6 |
| SMILES | Brc1c(O)c(c(Br)c(O)c1C(=O)OCC)C(=O)OCC |
| Title of publication | Structural, kinetic and thermodynamic aspects of the conformational dimorphism of diethyl 3,6-dibromo-2,5-dihydroxyterephthalate |
| Authors of publication | Näther, C.; Nagel, N.; Bock, H.; Seitz, W.; Havlas, Z. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 1996 |
| Journal volume | 52 |
| Journal issue | 4 |
| Pages of publication | 697 - 706 |
| a | 8.267 ± 0.001 Å |
| b | 25.037 ± 0.004 Å |
| c | 7.526 ± 0.001 Å |
| α | 90° |
| β | 113.44 ± 0.01° |
| γ | 90° |
| Cell volume | 1429.2 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0686 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for all reflections | 0.1353 |
| Weighted residual factors for significantly intense reflections | 0.1176 |
| Goodness-of-fit parameter for all reflections | 1.045 |
| Goodness-of-fit parameter for significantly intense reflections | 1.106 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
structural data.