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Information card for entry 1551019
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| Coordinates | 1551019.cif |
|---|---|
| Structure factors | 1551019.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Amino-6-chloropyridinium 3-carboxy-4-hydroxybenzenesulfonate |
|---|---|
| Formula | C12 H11 Cl N2 O6 S |
| Calculated formula | C12 H11 Cl N2 O6 S |
| SMILES | S(=O)(=O)([O-])c1cc(c(O)cc1)C(=O)O.[nH+]1c(Cl)cccc1N |
| Title of publication | 2-Amino-6-chloropyridinium 3-carboxy-4-hydroxybenzenesulfonate |
| Authors of publication | Manickam, R.; Rajakannan, V.; Prabhaharan, M.; Srinivasan, G. |
| Journal of publication | IUCrData |
| Year of publication | 2019 |
| Journal volume | 4 |
| Journal issue | 5 |
| Pages of publication | x190566 |
| a | 16.0043 ± 0.0003 Å |
| b | 7.4649 ± 0.0002 Å |
| c | 23.5799 ± 0.0005 Å |
| α | 90° |
| β | 95.161 ± 0.001° |
| γ | 90° |
| Cell volume | 2805.68 ± 0.11 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0297 |
| Residual factor for significantly intense reflections | 0.0279 |
| Weighted residual factors for significantly intense reflections | 0.0777 |
| Weighted residual factors for all reflections included in the refinement | 0.0785 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.144 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215045 (current) | 2019-05-11 | cif/ hkl/ Adding structures of 1551019 via cif-deposit CGI script. |
1551019.cif 1551019.hkl |
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Users of the data should acknowledge the original authors of the
structural data.