Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4078308
Preview
| Coordinates | 4078308.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C58 H86 O8 P4 Pt2 S4 |
|---|---|
| Calculated formula | C58 H86 O8 P4 Pt2 S4 |
| SMILES | c12ccccc1c1ccccc1S2(=O)=O.O=S1(=O)[Pt]2([P](CC[P]2(C(C)C)C(C)C)(C(C)C)C(C)C)S(=O)(=O)[Pt]21[P](CC[P]2(C(C)C)C(C)C)(C(C)C)C(C)C.c1ccccc1.c12ccccc1c1ccccc1S2(=O)=O |
| Title of publication | Mechanistic Insights into the C–S Bond Breaking in Dibenzothiophene Sulfones |
| Authors of publication | Oviedo, Alberto; Arévalo, Alma; Flores-Alamo, Marcos; García, Juventino J. |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 10 |
| Pages of publication | 4039 |
| a | 11.1087 ± 0.0001 Å |
| b | 16.7375 ± 0.0002 Å |
| c | 17.0714 ± 0.0002 Å |
| α | 90° |
| β | 93.139 ± 0.001° |
| γ | 90° |
| Cell volume | 3169.35 ± 0.06 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0249 |
| Residual factor for significantly intense reflections | 0.018 |
| Weighted residual factors for significantly intense reflections | 0.0369 |
| Weighted residual factors for all reflections included in the refinement | 0.0378 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301830 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure. |
4078308.cif |
| 178672 | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/83. |
4078308.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4078308.cif |
| 59890 | 2012-06-14 | cif/ Adding structures of 4078307, 4078308 via cif-deposit CGI script. |
4078308.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.