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Information card for entry 2242638
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| Coordinates | 2242638.cif |
|---|---|
| Structure factors | 2242638.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3,6-Dihydroxy-4,5-dimethylbenzene-1,2-dicarbaldehyde |
|---|---|
| Formula | C10 H10 O4 |
| Calculated formula | C10 H10 O4 |
| SMILES | Oc1c(c(c(O)c(C=O)c1C=O)C)C |
| Title of publication | Crystal structure of 3,6-dihydroxy-4,5-dimethylbenzene-1,2-dicarbaldehyde |
| Authors of publication | Yamazaki, Shu; Nishiyama, Kazuki; Yagi, Shiomi; Haraguchi, Tomoyuki; Akitsu, Takashiro |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 10 |
| Pages of publication | 1424 - 1426 |
| a | 5.251 ± 0.002 Å |
| b | 6.317 ± 0.002 Å |
| c | 12.999 ± 0.005 Å |
| α | 90° |
| β | 91.643 ± 0.004° |
| γ | 90° |
| Cell volume | 431 ± 0.3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0294 |
| Residual factor for significantly intense reflections | 0.0289 |
| Weighted residual factors for significantly intense reflections | 0.0813 |
| Weighted residual factors for all reflections included in the refinement | 0.0821 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 210976 (current) | 2018-09-15 | cif/ hkl/ Adding structures of 2242638 via cif-deposit CGI script. |
2242638.cif 2242638.hkl |
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