Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2240275
Preview
| Coordinates | 2240275.cif |
|---|---|
| Structure factors | 2240275.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Carbamothioylpyridinium thiocyanate |
|---|---|
| Formula | C7 H7 N3 S2 |
| Calculated formula | C7 H7 N3 S2 |
| SMILES | C(=S)(c1ccc[nH+]c1)N.C(#N)[S-] |
| Title of publication | Crystal structure of 3-carbamothioylpyridinium thiocyanate |
| Authors of publication | Bouchareb, Hasna; Boudraa, Mhamed; Bouacida, Sofiane; Merazig, Hocine; Chtoun, El Hossain |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 1 |
| Pages of publication | o30 - o31 |
| a | 7.2495 ± 0.0002 Å |
| b | 9.3759 ± 0.0003 Å |
| c | 13.5949 ± 0.0003 Å |
| α | 90° |
| β | 94.454 ± 0.001° |
| γ | 90° |
| Cell volume | 921.26 ± 0.04 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0577 |
| Residual factor for significantly intense reflections | 0.0451 |
| Weighted residual factors for significantly intense reflections | 0.1299 |
| Weighted residual factors for all reflections included in the refinement | 0.1396 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181902 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/02 |
2240275.cif 2240275.hkl |
| 181322 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/02. |
2240275.cif 2240275.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240275.cif 2240275.hkl |
| 128710 | 2014-12-14 | cif/ hkl/ Adding structures of 2240275 via cif-deposit CGI script. |
2240275.cif 2240275.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.