Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2241234
Preview
| Coordinates | 2241234.cif |
|---|---|
| Structure factors | 2241234.hkl |
| Original paper (by DOI) | HTML |
| Common name | 14195a |
|---|---|
| Chemical name | (<i>N</i>-Methyl-<i>N-</i>phenylamino)(<i>N</i>-methyl-<i>N</i>-phenylcarbamoyl)sulfide |
| Formula | C15 H16 N2 O S |
| Calculated formula | C15 H16 N2 O S |
| SMILES | S(N(C)c1ccccc1)C(=O)N(c1ccccc1)C |
| Title of publication | Crystal structures of (<i>N</i>-methyl-<i>N-</i>phenylamino)(<i>N</i>-methyl-<i>N</i>-phenylcarbamoyl)sulfide and the corresponding disulfane |
| Authors of publication | Henley, Matthew J.; Schroll, Alayne L.; Young, Jr, Victor G.; Barany, George |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 11 |
| Pages of publication | 1371 - 1374 |
| a | 9.0682 ± 0.0007 Å |
| b | 6.8402 ± 0.0005 Å |
| c | 11.4686 ± 0.0009 Å |
| α | 90° |
| β | 103.349 ± 0.001° |
| γ | 90° |
| Cell volume | 692.16 ± 0.09 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0292 |
| Residual factor for significantly intense reflections | 0.0268 |
| Weighted residual factors for significantly intense reflections | 0.0655 |
| Weighted residual factors for all reflections included in the refinement | 0.0672 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181913 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/12. |
2241234.cif 2241234.hkl |
| 169830 | 2015-10-29 | cif/ hkl/ Adding structures of 2241234, 2241235 via cif-deposit CGI script. |
2241234.cif 2241234.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.