Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4324774
Preview
| Coordinates | 4324774.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1,2-Bis(4-methoxyphenyl)ethene-1,2-dithiolato(1,2-bis( diphenylphosphino)benzene)palladium(II) 1,2-dicloroethane solvate |
|---|---|
| Formula | C50 H46 Cl4 O2 P2 Pd S2 |
| Calculated formula | C50 H46 Cl4 O2 P2 Pd S2 |
| SMILES | [Pd]12(SC(=C(S1)c1ccc(OC)cc1)c1ccc(OC)cc1)[P](c1c([P]2(c2ccccc2)c2ccccc2)cccc1)(c1ccccc1)c1ccccc1.C(CCl)Cl.C(CCl)Cl |
| Title of publication | Long-Range Spin Coupling: A Tetraphosphine-Bridged Palladium Dimer |
| Authors of publication | Kuppuswamy Arumugam; Mohammed C. Shaw; Joel T. Mague; Eckhard Bill; Stephen Sproules; James P. Donahue |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2011 |
| Journal volume | 50 |
| Pages of publication | 2995 - 3002 |
| a | 11.8736 ± 0.0009 Å |
| b | 13.3035 ± 0.001 Å |
| c | 16.235 ± 0.0012 Å |
| α | 96.101 ± 0.001° |
| β | 90.613 ± 0.001° |
| γ | 112.865 ± 0.001° |
| Cell volume | 2345.8 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.036 |
| Residual factor for significantly intense reflections | 0.028 |
| Weighted residual factors for significantly intense reflections | 0.0641 |
| Weighted residual factors for all reflections included in the refinement | 0.0686 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179350 (current) | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/47. |
4324774.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4324774.cif |
| 43225 | 2012-03-14 | ../uploads/cif-deposit/cod/cif Adding structures of 4324774 via cif-deposit CGI script. |
4324774.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.