Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2019946
Preview
| Coordinates | 2019946.cif |
|---|---|
| Structure factors | 2019946.hkl |
| Original IUCr paper | HTML |
| Common name | (Imino-λ^4^-sulfanylidene)[(4-methylphenyl)sulfanyl]amine |
|---|---|
| Chemical name | 4-(4-Methylphenyl)-1,3-diaza-2,4-dithiabuta-1,2-diene |
| Formula | C7 H8 N2 S2 |
| Calculated formula | C7 H8 N2 S2 |
| SMILES | N=S=NSc1ccc(cc1)C |
| Title of publication | The structure of the first stable monosubstituted sulfur diimide |
| Authors of publication | Jones, Ray |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 6 |
| a | 6.223 ± 0.001 Å |
| b | 7.178 ± 0.002 Å |
| c | 19.732 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 881.4 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0407 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.0626 |
| Weighted residual factors for all reflections included in the refinement | 0.0651 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.996 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181869 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/99. |
2019946.cif 2019946.hkl |
| 136366 | 2015-05-13 | cif/ hkl/ Adding structures of 2019946 via cif-deposit CGI script. |
2019946.cif 2019946.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.