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Information card for entry 2020433
Preview
| Coordinates | 2020433.cif |
|---|---|
| Structure factors | 2020433.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 4-[(4-Aminophenyl)sulfonyl]anilinium methanesulfonate monohydrate |
|---|---|
| Formula | C13 H18 N2 O6 S2 |
| Calculated formula | C13 H18 N2 O6 S2 |
| SMILES | S(=O)(=O)(c1ccc([NH3+])cc1)c1ccc(N)cc1.S(=O)(=O)([O-])C.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 | 15.9355 ± 0.0008 Å |
| b | 6.0062 ± 0.0003 Å |
| c | 17.1547 ± 0.0009 Å |
| α | 90° |
| β | 97.222 ± 0.002° |
| γ | 90° |
| Cell volume | 1628.88 ± 0.14 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0608 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.098 |
| Weighted residual factors for all reflections included in the refinement | 0.1089 |
| 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 |
|---|---|---|---|
| 182540 (current) | 2016-05-04 | cif/ Updating files of 2020432, 2020433 Original log message: Adding full bibliography for 2020432--2020433.cif. |
2020433.cif 2020433.hkl |
| 181874 | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/04 |
2020433.cif 2020433.hkl |
| 178109 | 2016-03-11 | cif/ hkl/ Adding structures of 2020432, 2020433 via cif-deposit CGI script. |
2020433.cif 2020433.hkl |
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