Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4082539
Preview
Coordinates | 4082539.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C27 H33 Br N O2 P Pd |
---|---|
Calculated formula | C27 H33 Br N O2 P Pd |
SMILES | [Pd]1(C(=C(c2c(cc(c(c2)OC)OC)CC[NH2]1)c1ccccc1)c1ccccc1)([P](C)(C)C)Br |
Title of publication | Reactivity toward Neutral N- and P-Donor Ligands of Eight-Membered Palladacycles Arising from Monoinsertion of Alkynes into the Pd‒C Bond of Orthopalladated Homoveratrylamine and Phentermine. A New Example of the Transphobia Effect |
Authors of publication | Oliva-Madrid, María-José; García-López, José-Antonio; Saura-Llamas, Isabel; Bautista, Delia; Vicente, José |
Journal of publication | Organometallics |
Year of publication | 2014 |
Journal volume | 33 |
Journal issue | 1 |
Pages of publication | 33 |
a | 10.1328 ± 0.0009 Å |
b | 8.1803 ± 0.0007 Å |
c | 31.117 ± 0.003 Å |
α | 90° |
β | 92.022 ± 0.002° |
γ | 90° |
Cell volume | 2577.7 ± 0.4 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 7 |
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 | 0.0285 |
Residual factor for significantly intense reflections | 0.0247 |
Weighted residual factors for significantly intense reflections | 0.0564 |
Weighted residual factors for all reflections included in the refinement | 0.0578 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
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/4082539.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.