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Information card for entry 1557369
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| Coordinates | 1557369.cif |
|---|---|
| Structure factors | 1557369.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Aminoanilinium 4-methylbenzenesulfonate |
|---|---|
| Formula | C13 H16 N2 O3 S |
| Calculated formula | C13 H16 N2 O3 S |
| SMILES | [NH3+]c1c(N)cccc1.S(=O)(=O)([O-])c1ccc(C)cc1 |
| Title of publication | 2-Aminoanilinium 4-methylbenzenesulfonate |
| Authors of publication | Narvekar, Kedar U.; Srinivasan, Bikshandarkoil R. |
| Journal of publication | IUCrData |
| Year of publication | 2020 |
| Journal volume | 5 |
| Journal issue | 2 |
| Pages of publication | x200230 |
| a | 14.6392 ± 0.0005 Å |
| b | 5.7111 ± 0.0002 Å |
| c | 17.5295 ± 0.0006 Å |
| α | 90° |
| β | 102.349 ± 0.001° |
| γ | 90° |
| Cell volume | 1431.66 ± 0.09 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0628 |
| Residual factor for significantly intense reflections | 0.0424 |
| Weighted residual factors for significantly intense reflections | 0.1099 |
| Weighted residual factors for all reflections included in the refinement | 0.1271 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 248401 (current) | 2020-02-22 | cif/ hkl/ Adding structures of 1557369 via cif-deposit CGI script. |
1557369.cif 1557369.hkl |
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Users of the data should acknowledge the original authors of the
structural data.