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Information card for entry 2238174
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| Coordinates | 2238174.cif |
|---|---|
| Structure factors | 2238174.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,2'-(Disulfanediyl)dianilinium dichloride dihydrate |
|---|---|
| Formula | C12 H18 Cl2 N2 O2 S2 |
| Calculated formula | C12 H18 Cl2 N2 O2 S2 |
| SMILES | [Cl-].S(Sc1c([NH3+])cccc1)c1ccccc1[NH3+].[Cl-].O.O |
| Title of publication | 2,2'-(Disulfanediyl)dianilinium dichloride dihydrate |
| Authors of publication | Bouchareb, Hasna; Boudraa, Mhamed; Bouacida, Sofiane; Merazig, Hocin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | o1078 - o1079 |
| a | 17.826 ± 0.007 Å |
| b | 13.358 ± 0.005 Å |
| c | 7.12 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1695.4 ± 1.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1109 |
| Residual factor for significantly intense reflections | 0.063 |
| Weighted residual factors for significantly intense reflections | 0.1183 |
| Weighted residual factors for all reflections included in the refinement | 0.1336 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181303 (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 2/23/81. |
2238174.cif 2238174.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. |
2238174.cif 2238174.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. |
2238174.cif 2238174.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238174.cif 2238174.hkl |
| 87421 | 2013-08-27 | cif/ Adding structures of 2238174 via cif-deposit CGI script. |
2238174.cif |
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Users of the data should acknowledge the original authors of the
structural data.