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Information card for entry 2234776
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| Coordinates | 2234776.cif |
|---|---|
| Structure factors | 2234776.hkl |
| Original IUCr paper | HTML |
| Common name | 4,10-dithiatricyclo[7.3.0.0^3,7^]dodeca-1(9),3(7),5,11-tetraene-2,8-dione |
|---|---|
| Chemical name | Benzo[1,2-<i>b</i>:4,5-<i>b</i>']dithiophene-4,8-dione |
| Formula | C10 H4 O2 S2 |
| Calculated formula | C10 H4 O2 S2 |
| SMILES | O=C1c2sccc2C(=O)c2c1ccs2 |
| Title of publication | Benzo[1,2-<i>b</i>:4,5-<i>b</i>']dithiophene-4,8-dione |
| Authors of publication | Ramirez, Amanda L.; Chan, Benny C.; de Lill, Daniel T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | o1428 |
| a | 5.6402 ± 0.0005 Å |
| b | 5.7745 ± 0.0005 Å |
| c | 13.6223 ± 0.0012 Å |
| α | 90° |
| β | 97.371 ± 0.001° |
| γ | 90° |
| Cell volume | 440 ± 0.07 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0802 |
| Residual factor for significantly intense reflections | 0.0683 |
| Weighted residual factors for significantly intense reflections | 0.2274 |
| Weighted residual factors for all reflections included in the refinement | 0.2375 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181269 (current) | 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 2/23/47. |
2234776.cif 2234776.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. |
2234776.cif 2234776.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234776.cif 2234776.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2234776.cif 2234776.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234776.cif 2234776.hkl |
| 60276 | 2012-06-14 | cif/ Adding structures of 2234776 via cif-deposit CGI script. |
2234776.cif |
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Users of the data should acknowledge the original authors of the
structural data.