Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1545013
Preview
| Coordinates | 1545013.cif |
|---|---|
| Structure factors | 1545013.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 4-Iodo-<i>N</i>-(<i>o</i>-tolylsulfonyl)benzamide |
|---|---|
| Formula | C14 H12 I N O3 S |
| Calculated formula | C14 H12 I N O3 S |
| SMILES | Ic1ccc(C(=O)NS(=O)(=O)c2c(cccc2)C)cc1 |
| Title of publication | 4-Iodo-<i>N</i>-(<i>o</i>-tolylsulfonyl)benzamide |
| Authors of publication | Naveen, S.; Suresha, E.; Sudha, A. G.; Lokanath, N. K.; Suchetan, P. A.; Abdoh, M. |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 1 |
| Pages of publication | x162030 |
| a | 11.0543 ± 0.001 Å |
| b | 12.1612 ± 0.001 Å |
| c | 12.3464 ± 0.001 Å |
| α | 119.14 ± 0.004° |
| β | 94.668 ± 0.005° |
| γ | 93.182 ± 0.005° |
| Cell volume | 1436.2 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0814 |
| Residual factor for significantly intense reflections | 0.0624 |
| Weighted residual factors for significantly intense reflections | 0.1633 |
| Weighted residual factors for all reflections included in the refinement | 0.1816 |
| 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 |
|---|---|---|---|
| 190043 (current) | 2017-01-08 | cif/ hkl/ Adding structures of 1545013 via cif-deposit CGI script. |
1545013.cif 1545013.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.