Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7216127
Preview
| Coordinates | 7216127.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H11 N O2 S |
|---|---|
| Calculated formula | C10 H11 N O2 S |
| SMILES | S=C(OC)Nc1ccc(cc1)C(=O)C |
| Title of publication | Prevalence of the thioamide {⋯H‒N‒CS}2 synthon—solid-state (X-ray crystallography), solution (NMR) and gas-phase (theoretical) structures of O-methyl-N-aryl-thiocarbamides |
| Authors of publication | Ho, Soo Yei; Bettens, Ryan P. A.; Dakternieks, Dainis; Duthie, Andrew; Tiekink, Edward R. T. |
| Journal of publication | CrystEngComm |
| Year of publication | 2005 |
| Journal volume | 7 |
| Journal issue | 113 |
| Pages of publication | 682 |
| a | 5.6059 ± 0.0008 Å |
| b | 7.9101 ± 0.0011 Å |
| c | 11.9617 ± 0.0013 Å |
| α | 99.223 ± 0.003° |
| β | 101.517 ± 0.003° |
| γ | 100.21 ± 0.004° |
| Cell volume | 500.87 ± 0.11 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.087 |
| Residual factor for significantly intense reflections | 0.069 |
| Weighted residual factors for significantly intense reflections | 0.211 |
| Weighted residual factors for all reflections included in the refinement | 0.221 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.17 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180492 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/61. |
7216127.cif |
| 114353 | 2014-05-23 | cif/ Adding structures of 7216126, 7216127, 7216128, 7216129 via cif-deposit CGI script. |
7216127.cif |
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.