Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2020083
Preview
| Coordinates | 2020083.cif |
|---|---|
| Structure factors | 2020083.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-Trimethylsilyl-1<i>H</i>-benzimidazole-2(<i>3H</i>)-thione |
|---|---|
| Formula | C10 H14 N2 S Si |
| Calculated formula | C10 H14 N2 S Si |
| SMILES | S=C1N([Si](C)(C)C)c2ccccc2N1 |
| Title of publication | Aminosilanes derived from 1<i>H</i>-benzimidazole-2(3<i>H</i>)-thione |
| Authors of publication | Palomo-Molina, Juliana; García-Báez, Efrén V.; Contreras, Rosalinda; Pineda-Urbina, Kayim; Ramos-Organillo, Angel |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 9 |
| a | 9.8057 ± 0.0002 Å |
| b | 15.8032 ± 0.0004 Å |
| c | 15.8658 ± 0.0005 Å |
| α | 90° |
| β | 93.859 ± 0.001° |
| γ | 90° |
| Cell volume | 2453.01 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1082 |
| Residual factor for significantly intense reflections | 0.0493 |
| Weighted residual factors for significantly intense reflections | 0.1139 |
| Weighted residual factors for all reflections included in the refinement | 0.1376 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2020083.cif 2020083.hkl |
| 181870 | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/00 |
2020083.cif 2020083.hkl |
| 153366 | 2015-08-13 | cif/ hkl/ Adding structures of 2020082, 2020083 via cif-deposit CGI script. |
2020083.cif 2020083.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.