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Information card for entry 2019935
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| Coordinates | 2019935.cif |
|---|---|
| Structure factors | 2019935.hkl |
| Original IUCr paper | HTML |
| Chemical name | Dimethyl 2-(3-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)-2<i>H</i>-1,3-dithiole-4,5-dicarboxylate |
|---|---|
| Formula | C13 H10 O6 S2 |
| Calculated formula | C13 H10 O6 S2 |
| SMILES | C1(SC(=C(C(=O)OC)S1)C(=O)OC)=C1C=C(C=CC1=O)O |
| Title of publication | Synthesis of dithiafulvene‒quinone donor‒acceptor systems: isolation of a Michael adduct |
| Authors of publication | Lissau, Henriette; Jevric, Martyn; Madsen, Anders Østergaard; Nielsen, Mogens Brøndsted |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 6 |
| a | 12.2352 ± 0.0008 Å |
| b | 26.1845 ± 0.0018 Å |
| c | 4.0769 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1306.13 ± 0.16 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0514 |
| Residual factor for significantly intense reflections | 0.0351 |
| Weighted residual factors for significantly intense reflections | 0.0708 |
| Weighted residual factors for all reflections included in the refinement | 0.077 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0601 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 209314 (current) | 2018-07-31 | cif/2/ Updating space group information in entries 2019935, 2105781. |
2019935.cif 2019935.hkl |
| 181869 | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/99. |
2019935.cif 2019935.hkl |
| 136359 | 2015-05-13 | cif/ hkl/ Adding structures of 2019935 via cif-deposit CGI script. |
2019935.cif 2019935.hkl |
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Users of the data should acknowledge the original authors of the
structural data.