Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1545386
Preview
| Coordinates | 1545386.cif |
|---|---|
| Structure factors | 1545386.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Methylanilinium 3-carboxy-4-hydroxybenzenesulfonate |
|---|---|
| Formula | C14 H15 N O6 S |
| Calculated formula | C14 H15 N O6 S |
| SMILES | c1(ccc(cc1)C)[NH3+].c1(ccc(c(c1)C(=O)O)O)S(=O)(=O)[O-] |
| Title of publication | 4-Methylanilinium 3-carboxy-4-hydroxybenzenesulfonate |
| Authors of publication | Kalaiyarasi, S.; Suresh, S.; Akilan, R.; Kumar, R. Mohan; Chakkaravarthi, G. |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 2 |
| Pages of publication | x170254 |
| a | 9.5114 ± 0.0008 Å |
| b | 12.308 ± 0.0011 Å |
| c | 12.5537 ± 0.0011 Å |
| α | 90° |
| β | 98.962 ± 0.003° |
| γ | 90° |
| Cell volume | 1451.7 ± 0.2 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0777 |
| Residual factor for significantly intense reflections | 0.0512 |
| Weighted residual factors for significantly intense reflections | 0.1225 |
| Weighted residual factors for all reflections included in the refinement | 0.1417 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 192771 (current) | 2017-03-02 | cif/ hkl/ Adding structures of 1545386 via cif-deposit CGI script. |
1545386.cif 1545386.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.