Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4084177
Preview
Coordinates | 4084177.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C41 H36 B2 Cl8 N2 O2 |
---|---|
Calculated formula | C41 H36 B2 Cl8 N2 O2 |
SMILES | B1(Oc2c(cccc2)O1)c1n(cc[n+]1C(C)(C)C)C(C)(C)C.[B-](c1cc(cc(c1)Cl)Cl)(c1cc(cc(c1)Cl)Cl)(c1cc(cc(c1)Cl)Cl)c1cc(cc(c1)Cl)Cl |
Title of publication | Synthesis of N-Heterocyclic Carbene Stabilized Catecholatoborenium Cations by Ligand Substitution |
Authors of publication | Do, Dinh Cao Huan; Muthaiah, Senthilkumar; Ganguly, Rakesh; Vidović, Dragoslav |
Journal of publication | Organometallics |
Year of publication | 2014 |
Journal volume | 33 |
Journal issue | 16 |
Pages of publication | 4165 |
a | 13.8723 ± 0.0007 Å |
b | 19.0514 ± 0.001 Å |
c | 16.033 ± 0.001 Å |
α | 90° |
β | 95.265 ± 0.002° |
γ | 90° |
Cell volume | 4219.4 ± 0.4 Å3 |
Cell temperature | 103 ± 2 K |
Ambient diffraction temperature | 103 ± 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 | 0.0951 |
Residual factor for significantly intense reflections | 0.0518 |
Weighted residual factors for significantly intense reflections | 0.1374 |
Weighted residual factors for all reflections included in the refinement | 0.1829 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.849 |
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/4084177.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.