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Information card for entry 4029752
Preview
| Coordinates | 4029752.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H4 O2 S2 |
|---|---|
| Calculated formula | C10 H4 O2 S2 |
| SMILES | s1ccc2c1C(=O)C(=O)c1sccc21 |
| Title of publication | Syntheses and properties of thienyl-substituted dithienophenazines. |
| Authors of publication | Meyer, Annemarie; Sigmund, Eva; Luppertz, Friedhelm; Schnakenburg, Gregor; Gadaczek, Immanuel; Bredow, Thomas; Jester, Stefan-S; Höger, Sigurd |
| Journal of publication | Beilstein journal of organic chemistry |
| Year of publication | 2010 |
| Journal volume | 6 |
| Pages of publication | 1180 - 1187 |
| a | 8.9233 ± 0.0004 Å |
| b | 14.8008 ± 0.0008 Å |
| c | 6.6258 ± 0.0002 Å |
| α | 90° |
| β | 102.935 ± 0.003° |
| γ | 90° |
| Cell volume | 852.88 ± 0.07 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0376 |
| Residual factor for significantly intense reflections | 0.0272 |
| Weighted residual factors for significantly intense reflections | 0.0699 |
| Weighted residual factors for all reflections included in the refinement | 0.0736 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4029752.cif |
| 178476 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/97. |
4029752.cif |
| 120274 | 2014-07-14 | cif/ Adding structures of 4029751, 4029752 via cif-deposit CGI script. |
4029752.cif |
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Users of the data should acknowledge the original authors of the
structural data.