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Information card for entry 2239601
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| Coordinates | 2239601.cif |
|---|---|
| Structure factors | 2239601.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2,5-Dibromo-3,6-dimethoxycyclohexa-2,5-diene-1,4-dione |
|---|---|
| Formula | C8 H6 Br2 O4 |
| Calculated formula | C8 H6 Br2 O4 |
| SMILES | COC1=C(Br)C(=O)C(=C(C1=O)Br)OC |
| Title of publication | 2,5-Dibromo-3,6-dimethoxycyclohexa-2,5-diene-1,4-dione |
| Authors of publication | Orhan, Ersin; Garci, Amine; Therrien, Bruno |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | o715 |
| a | 9.4456 ± 0.0009 Å |
| b | 5.4877 ± 0.0003 Å |
| c | 10.0341 ± 0.0009 Å |
| α | 90° |
| β | 113.846 ± 0.007° |
| γ | 90° |
| Cell volume | 475.71 ± 0.07 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.0333 |
| Residual factor for significantly intense reflections | 0.028 |
| Weighted residual factors for significantly intense reflections | 0.0648 |
| Weighted residual factors for all reflections included in the refinement | 0.0666 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239601.cif 2239601.hkl |
| 181896 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/96. |
2239601.cif 2239601.hkl |
| 181315 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/96. |
2239601.cif 2239601.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239601.cif 2239601.hkl |
| 114421 | 2014-05-24 | cif/ hkl/ Adding structures of 2239601 via cif-deposit CGI script. |
2239601.cif 2239601.hkl |
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Users of the data should acknowledge the original authors of the
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