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Information card for entry 2237879
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| Coordinates | 2237879.cif |
|---|---|
| Structure factors | 2237879.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Chloro-6-(2,3-dichlorobenzenesulfonamido)benzoic acid |
|---|---|
| Formula | C13 H8 Cl3 N O4 S |
| Calculated formula | C13 H8 Cl3 N O4 S |
| SMILES | OC(=O)c1c(Cl)cccc1NS(=O)(=O)c1cccc(c1Cl)Cl |
| Title of publication | 2-Chloro-6-(2,3-dichlorobenzenesulfonamido)benzoic acid |
| Authors of publication | Munir, Ayesha; Mubashar-ur-Rehman, Hafiz; Asiri, Abdullah M.; Khan, Islam Ullah; Arshad, Muhammad Nadeem |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | o832 |
| a | 9.0164 ± 0.0003 Å |
| b | 18.6017 ± 0.0005 Å |
| c | 9.8574 ± 0.0003 Å |
| α | 90° |
| β | 111.653 ± 0.003° |
| γ | 90° |
| Cell volume | 1536.62 ± 0.09 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0456 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.0973 |
| Weighted residual factors for all reflections included in the refinement | 0.1035 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181300 (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 2/23/78. |
2237879.cif 2237879.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. |
2237879.cif 2237879.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2237879.cif 2237879.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. |
2237879.cif 2237879.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237879.cif 2237879.hkl |
| 86560 | 2013-07-11 | cif/ Adding structures of 2237879 via cif-deposit CGI script. |
2237879.cif |
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Users of the data should acknowledge the original authors of the
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