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Information card for entry 2005549
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| Coordinates | 2005549.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | diethyl 2,5-dihydroxyterephthalate |
|---|---|
| Formula | C12 H14 O6 |
| Calculated formula | C12 H14 O6 |
| SMILES | CCOC(=O)c1cc(O)c(cc1O)C(=O)OCC |
| Title of publication | Diethyl 2,5-Dihydroxyterephthalate at 200K |
| Authors of publication | Näther, C.; Bock, H.; Seitz, W.; Nagel, N. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1996 |
| Journal volume | 52 |
| Journal issue | 10 |
| Pages of publication | 2631 - 2633 |
| a | 16.68 ± 0.001 Å |
| b | 8.886 ± 0.001 Å |
| c | 8.054 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1193.8 ± 0.2 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0575 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for all reflections | 0.1185 |
| Weighted residual factors for significantly intense reflections | 0.1066 |
| Goodness-of-fit parameter for all reflections | 1.04 |
| Goodness-of-fit parameter for significantly intense reflections | 1.097 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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