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Information card for entry 2020432
Preview
| Coordinates | 2020432.cif |
|---|---|
| Structure factors | 2020432.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-[(4-Aminophenyl)sulfonyl]anilinium benzenesulfonate monohydrate |
|---|---|
| Formula | C18 H20 N2 O6 S2 |
| Calculated formula | C18 H20 N2 O6 S2 |
| SMILES | S(=O)(=O)(c1ccc(N)cc1)c1ccc([NH3+])cc1.S(=O)(=O)([O-])c1ccccc1.O |
| Title of publication | Sulfonate salts of the therapeutic agent dapsone: 4-[(4-aminophenyl)sulfonyl]anilinium benzenesulfonate monohydrate and 4-[(4-aminophenyl)sulfonyl]anilinium methanesulfonate monohydrate |
| Authors of publication | Gaytán-Barrientos, Nancy Sarahy; Morales-Morales, David; Herrera-Ruiz, Dea; Reyes-Martínez, Reyna; Rivera-Islas, Jesús |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 4 |
| Pages of publication | 280 - 284 |
| a | 15.722 ± 0.0015 Å |
| b | 6.1383 ± 0.0006 Å |
| c | 19.5185 ± 0.0019 Å |
| α | 90° |
| β | 94.954 ± 0.002° |
| γ | 90° |
| Cell volume | 1876.6 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0383 |
| Residual factor for significantly intense reflections | 0.0322 |
| Weighted residual factors for significantly intense reflections | 0.078 |
| Weighted residual factors for all reflections included in the refinement | 0.083 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 182540 (current) | 2016-05-04 | cif/ Updating files of 2020432, 2020433 Original log message: Adding full bibliography for 2020432--2020433.cif. |
2020432.cif 2020432.hkl |
| 181874 | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/04 |
2020432.cif 2020432.hkl |
| 178109 | 2016-03-11 | cif/ hkl/ Adding structures of 2020432, 2020433 via cif-deposit CGI script. |
2020432.cif 2020432.hkl |
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