Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4084135
Preview
Coordinates | 4084135.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C39 H41 F6 Ir N2 O3 P Sb |
---|---|
Calculated formula | C39 H41 F6 Ir N2 O3 P Sb |
SMILES | [Ir]12345([P]6(N(C)C)Oc7c(c8c(O6)ccc6ccccc86)c6ccccc6cc7)([n]6ccccc6[C@H](O1)C)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.[Sb](F)(F)(F)(F)(F)[F-] |
Title of publication | Chiral Brønsted Acid Catalysts. Activation of Methyl 3,3,3-Trifluoropyruvate by Hydroxymethylpyridine-Containing Half-Sandwich Complexes |
Authors of publication | Carmona, Daniel; Lamata, Pilar; Sánchez, Antonio; Pardo, Pilar; Rodríguez, Ricardo; Ramírez, Paola; Lahoz, Fernando J.; García-Orduña, Pilar; Oro, Luis A. |
Journal of publication | Organometallics |
Year of publication | 2014 |
Journal volume | 33 |
Journal issue | 15 |
Pages of publication | 4016 |
a | 9.972 ± 0.002 Å |
b | 9.467 ± 0.002 Å |
c | 19.936 ± 0.004 Å |
α | 90° |
β | 95.282 ± 0.003° |
γ | 90° |
Cell volume | 1874.1 ± 0.7 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 8 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.1688 |
Residual factor for significantly intense reflections | 0.0757 |
Weighted residual factors for significantly intense reflections | 0.139 |
Weighted residual factors for all reflections included in the refinement | 0.1758 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.965 |
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/4084135.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.