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Information card for entry 2242565
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| Coordinates | 2242565.cif |
|---|---|
| Structure factors | 2242565.hkl |
| Original IUCr paper | HTML |
| Common name | Dimethyl 5-ethynylisophthalate |
|---|---|
| Chemical name | 1,3-Dimethyl 1-ethynylcyclohexa-3,5-diene-1,3-dicarboxylate |
| Formula | C12 H10 O4 |
| Calculated formula | C12 H10 O4 |
| Title of publication | Crystal structures of dimethyl 5-iodoisophthalate and dimethyl 5-ethynylisophthalate |
| Authors of publication | Hauptvogel, Ines; Seichter, Wilhelm; Weber, Edwin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 8 |
| Pages of publication | 1093 - 1096 |
| a | 10.1206 ± 0.0005 Å |
| b | 6.6219 ± 0.0004 Å |
| c | 16.3658 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1096.8 ± 0.1 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.0608 |
| Residual factor for significantly intense reflections | 0.0385 |
| Weighted residual factors for significantly intense reflections | 0.0947 |
| Weighted residual factors for all reflections included in the refinement | 0.1096 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 209030 (current) | 2018-07-14 | cif/ hkl/ Adding structures of 2242564, 2242565 via cif-deposit CGI script. |
2242565.cif 2242565.hkl |
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Users of the data should acknowledge the original authors of the
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