Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1546652
Preview
| Coordinates | 1546652.cif |
|---|---|
| Structure factors | 1546652.hkl |
| Original IUCr paper | HTML |
| Chemical name | (Benzylthiolato-κ<i>S</i>)phenylmercury(II) |
|---|---|
| Formula | C13 H12 Hg S |
| Calculated formula | C13 H12 Hg S |
| SMILES | [Hg](SCc1ccccc1)c1ccccc1 |
| Title of publication | (Benzylthiolato-κS)phenylmercury(II) |
| Authors of publication | Nath, Paras; Bharty, Manoj K.; Gupta, Sushil K.; Butcher, Ray J.; Jasinski, Jerry P. |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 4 |
| Pages of publication | x170503 |
| a | 20.4402 ± 0.0006 Å |
| b | 20.4402 ± 0.0006 Å |
| c | 5.7266 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2392.58 ± 0.19 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 82 |
| Hermann-Mauguin space group symbol | I -4 |
| Hall space group symbol | I -4 |
| Residual factor for all reflections | 0.0428 |
| Residual factor for significantly intense reflections | 0.0351 |
| Weighted residual factors for significantly intense reflections | 0.07 |
| Weighted residual factors for all reflections included in the refinement | 0.0749 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 300370 (current) | 2025-07-05 | Updating bibliography information from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis) |
1546652.cif 1546652.hkl |
| 199246 | 2017-07-25 | cif/ hkl/ Adding structures of 1546652 via cif-deposit CGI script. |
1546652.cif 1546652.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.