Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2020428
Preview
| Coordinates | 2020428.cif |
|---|---|
| Structure factors | 2020428.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-(3-Fluorobenzoyl)benzenesulfonamide |
|---|---|
| Formula | C13 H10 F N O3 S |
| Calculated formula | C13 H10 F N O3 S |
| SMILES | S(=O)(=O)(NC(=O)c1cc(F)ccc1)c1ccccc1 |
| Title of publication | Crystal structures of <i>N</i>-(3-fluorobenzoyl)benzenesulfonamide and <i>N</i>-(3-fluorobenzoyl)-4-methylbenzenesulfonamide |
| Authors of publication | Suchetan, P. A.; Naveen, S.; Lokanath, N. K.; Lakshmikantha, H. N.; Srivishnu, K. S.; Supriya, G. M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 4 |
| Pages of publication | 428 - 431 |
| a | 21.4036 ± 0.0008 Å |
| b | 5.7673 ± 0.0002 Å |
| c | 19.5525 ± 0.0007 Å |
| α | 90° |
| β | 92.135 ± 0.001° |
| γ | 90° |
| Cell volume | 2411.9 ± 0.15 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.044 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.1289 |
| Weighted residual factors for all reflections included in the refinement | 0.1332 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.98 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 182547 (current) | 2016-05-04 | cif/ Updating files of 2020428, 2020429 Original log message: Adding full bibliography for 2020428--2020429.cif. |
2020428.cif 2020428.hkl |
| 181874 | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/04 |
2020428.cif 2020428.hkl |
| 177153 | 2016-03-03 | cif/ hkl/ Adding structures of 2020428, 2020429 via cif-deposit CGI script. |
2020428.cif 2020428.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.