Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2241040
Preview
| Coordinates | 2241040.cif |
|---|---|
| Structure factors | 2241040.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3,5-Dimethylphenyl 2-nitrobenzenesulfonate |
|---|---|
| Formula | C14 H13 N O5 S |
| Calculated formula | C14 H13 N O5 S |
| SMILES | S(=O)(=O)(Oc1cc(cc(c1)C)C)c1ccccc1N(=O)=O |
| Title of publication | Crystal structure of 3,5-dimethylphenyl 2-nitrobenzenesulfonate |
| Authors of publication | Atanasova, Tsvetelina P.; Riley, Sean; Biros, Shannon M.; Staples, Richard J.; Ngassa, Felix N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 9 |
| Pages of publication | 1045 - 1047 |
| a | 7.9958 ± 0.0004 Å |
| b | 7.9991 ± 0.0005 Å |
| c | 12.0238 ± 0.0003 Å |
| α | 83.908 ± 0.003° |
| β | 76.286 ± 0.003° |
| γ | 63.411 ± 0.004° |
| Cell volume | 668.09 ± 0.06 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.035 |
| Residual factor for significantly intense reflections | 0.0345 |
| Weighted residual factors for significantly intense reflections | 0.0911 |
| Weighted residual factors for all reflections included in the refinement | 0.0916 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181911 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/10. |
2241040.cif 2241040.hkl |
| 153600 | 2015-08-22 | cif/ hkl/ Adding structures of 2241040 via cif-deposit CGI script. |
2241040.cif 2241040.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.