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Information card for entry 1544525
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| Coordinates | 1544525.cif |
|---|---|
| Structure factors | 1544525.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Azaniumyl-5-methoxy-2-methylbenzenesulfonate |
|---|---|
| Formula | C8 H11 N O4 S |
| Calculated formula | C8 H11 N O4 S |
| SMILES | S(=O)(=O)([O-])c1cc(OC)c([NH3+])cc1C |
| Title of publication | 4-Ammonio-5-methoxy-2-methylbenzenesulfonate |
| Authors of publication | Kennedy, Alan R.; Silva de Moraes, Lygia |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 11 |
| Pages of publication | x161778 |
| a | 8.0644 ± 0.0003 Å |
| b | 6.941 ± 0.0002 Å |
| c | 8.6192 ± 0.0003 Å |
| α | 90° |
| β | 105.039 ± 0.004° |
| γ | 90° |
| Cell volume | 465.94 ± 0.03 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 11 |
| Hermann-Mauguin space group symbol | P 1 21/m 1 |
| Hall space group symbol | -P 2yb |
| Residual factor for all reflections | 0.0315 |
| Residual factor for significantly intense reflections | 0.0289 |
| Weighted residual factors for significantly intense reflections | 0.0792 |
| Weighted residual factors for all reflections included in the refinement | 0.0813 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 188338 (current) | 2016-11-09 | cif/ hkl/ Adding structures of 1544525 via cif-deposit CGI script. |
1544525.cif 1544525.hkl |
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Users of the data should acknowledge the original authors of the
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