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Information card for entry 2229913
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| Coordinates | 2229913.cif |
|---|---|
| Structure factors | 2229913.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,4-Dichloroanilinium 4-chlorobenzenesulfonate monohydrate |
|---|---|
| Formula | C12 H12 Cl3 N O4 S |
| Calculated formula | C12 H12 Cl3 N O4 S |
| SMILES | Clc1ccc(S(=O)(=O)[O-])cc1.Clc1c([NH3+])ccc(Cl)c1.O |
| Title of publication | 2,4-Dichloroanilinium 4-chlorobenzenesulfonate monohydrate |
| Authors of publication | Shakuntala, K.; Foro, Sabine; Gowda, B. Thimme |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | o1077 |
| a | 7.7589 ± 0.0008 Å |
| b | 14.143 ± 0.002 Å |
| c | 14.358 ± 0.002 Å |
| α | 90.99 ± 0.01° |
| β | 99.56 ± 0.01° |
| γ | 90.68 ± 0.01° |
| Cell volume | 1553.3 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1673 |
| Residual factor for significantly intense reflections | 0.0513 |
| Weighted residual factors for significantly intense reflections | 0.0637 |
| Weighted residual factors for all reflections included in the refinement | 0.0812 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.841 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181220 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/99. |
2229913.cif 2229913.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229913.cif 2229913.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229913.cif 2229913.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. | 2229913.cif 2229913.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229913.cif 2229913.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2229913.cif 2229913.hkl |
| 19964 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2229913 via cif-deposit CGI script. |
2229913.cif |
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Users of the data should acknowledge the original authors of the
structural data.