Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7040464
Preview
Coordinates | 7040464.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C50 H43 Cl O4 P2 Pd |
---|---|
Calculated formula | C50 H43 Cl O4 P2 Pd |
SMILES | C123c4c5cccc4C(c4cccc(c14)[P](c1ccccc1)(c1ccccc1)[Pd]3(Cl)[P]5(c1ccccc1)c1ccccc1)c1c2c(ccc1O)O.CC(=O)C.CC(=O)C |
Title of publication | Coordination versatility of p-hydroquinone-functionalized dibenzobarrelene-based PC(sp(3))P pincer ligands. |
Authors of publication | De-Botton, Sophie; Romm, Ronit; Bensoussan, Guillaume; Hitrik, Maria; Musa, Sanaa; Gelman, Dmitri |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2016 |
Journal volume | 45 |
Journal issue | 40 |
Pages of publication | 16040 - 16046 |
a | 11.279 ± 0.002 Å |
b | 11.916 ± 0.002 Å |
c | 17.261 ± 0.002 Å |
α | 107.224 ± 0.003° |
β | 96.427 ± 0.003° |
γ | 95.698 ± 0.003° |
Cell volume | 2180.4 ± 0.6 Å3 |
Cell temperature | 295 ± 1 K |
Ambient diffraction temperature | 295 ± 1 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1356 |
Residual factor for significantly intense reflections | 0.0821 |
Weighted residual factors for significantly intense reflections | 0.1476 |
Weighted residual factors for all reflections included in the refinement | 0.1659 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7040464.html
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.