Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4070281
Preview
Coordinates | 4070281.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | [Pd(eta3-2-MeC3H4)(py-2-CH=NC6H4OMe-4)][BPh4] |
---|---|
Formula | C41 H39 B N2 O Pd |
Calculated formula | C41 H39 B N2 O Pd |
SMILES | [Pd]123([N](=Cc4[n]3cccc4)c3ccc(OC)cc3)C[C]1(=[CH2]2)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1 |
Title of publication | Ion Pairing and Allyl Dynamics in a Series of [Pd(η3-allyl)(N,N-chelate)](anion) Salts. On the Influence of the BPh4−Anion |
Authors of publication | Moreno, Aitor; Pregosin, Paul S.; Fuentes, Beatriz; Veiros, Luis F.; Albinati, Alberto; Rizzato, Silvia |
Journal of publication | Organometallics |
Year of publication | 2009 |
Journal volume | 28 |
Journal issue | 22 |
Pages of publication | 6489 |
a | 9.7435 ± 0.0006 Å |
b | 24.0915 ± 0.0015 Å |
c | 14.5385 ± 0.0009 Å |
α | 90° |
β | 96.385 ± 0.001° |
γ | 90° |
Cell volume | 3391.5 ± 0.4 Å3 |
Cell temperature | 295 ± 2 K |
Ambient diffraction temperature | 295 ± 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 | 0.0655 |
Residual factor for significantly intense reflections | 0.0368 |
Weighted residual factors for significantly intense reflections | 0.0751 |
Weighted residual factors for all reflections included in the refinement | 0.0859 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
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/4070281.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.