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Information card for entry 2237945
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| Coordinates | 2237945.cif |
|---|---|
| Structure factors | 2237945.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,2-Bis(2,4-dinitrophenyl)disulfane |
|---|---|
| Formula | C12 H6 N4 O8 S2 |
| Calculated formula | C12 H6 N4 O8 S2 |
| SMILES | c1(cc(c(cc1)SSc1c(cc(cc1)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O |
| Title of publication | 1,2-Bis(2,4-dinitrophenyl)disulfane |
| Authors of publication | Muthulakshmi, Selvarasu; Kalaivani, Doraisamyraja |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 5 |
| Pages of publication | o808 - o809 |
| a | 11.3776 ± 0.0006 Å |
| b | 11.9579 ± 0.0005 Å |
| c | 11.0459 ± 0.0006 Å |
| α | 90° |
| β | 90.943 ± 0.002° |
| γ | 90° |
| Cell volume | 1502.62 ± 0.13 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0722 |
| Residual factor for significantly intense reflections | 0.0471 |
| Weighted residual factors for significantly intense reflections | 0.1238 |
| Weighted residual factors for all reflections included in the refinement | 0.1408 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181301 (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 2/23/79. |
2237945.cif 2237945.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. |
2237945.cif 2237945.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237945.cif 2237945.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237945.cif 2237945.hkl |
| 86633 | 2013-07-11 | cif/ Adding structures of 2237945 via cif-deposit CGI script. |
2237945.cif |
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Users of the data should acknowledge the original authors of the
structural data.