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Information card for entry 1550664
Preview
| Coordinates | 1550664.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H12 N2 O3 S |
|---|---|
| Calculated formula | C10 H12 N2 O3 S |
| SMILES | S(=O)(=O)([O-])c1ccc(C)cc1.[nH]1[nH+]ccc1 |
| Title of publication | Bioactivity of a radical scavenger bis(pyrazolium <i>p</i>-toluenesulphonate) on ctDNA and certain microbes: a combined experimental and theoretical analysis. |
| Authors of publication | Balachandar, S.; Sethuram, M.; Muthuraja, P.; Dhandapani, M. |
| Journal of publication | Toxicology research |
| Year of publication | 2019 |
| Journal volume | 8 |
| Journal issue | 3 |
| Pages of publication | 421 - 431 |
| a | 9.36375 ± 0.00015 Å |
| b | 15.7571 ± 0.0003 Å |
| c | 15.7989 ± 0.0003 Å |
| α | 90° |
| β | 100.932 ± 0.0017° |
| γ | 90° |
| Cell volume | 2288.76 ± 0.07 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0621 |
| Residual factor for significantly intense reflections | 0.0571 |
| Weighted residual factors for significantly intense reflections | 0.1526 |
| Weighted residual factors for all reflections included in the refinement | 0.1588 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 225369 (current) | 2019-11-08 | cif/ Updating files of 1550664 Original log message: Adding full bibliography for 1550664.cif. |
1550664.cif |
| 213900 | 2019-02-28 | cif/ Adding structures of 1550664 via cif-deposit CGI script. |
1550664.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.