Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4301270
Preview
Coordinates | 4301270.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C12 H22 B12 Cl12 N4 |
---|---|
Calculated formula | C12 H22 B12 Cl12 N4 |
SMILES | [B]1234([B]567([B]891(Cl)[B]1%105([B]5%11%12([B]%13%14%15([B]%162([B]236([B]7%10%11([B]%12%15%162Cl)Cl)Cl)([B]49%14([B]815%13Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl.C[n+]1cn(cc1)CC.C[n+]1cn(cc1)CC |
Title of publication | Ionic Liquids Containing Boron Cluster Anions |
Authors of publication | Mark Nieuwenhuyzen; Kenneth R. Seddon; Francesc Teixidor; Alberto V. Puga; Clara Viñas |
Journal of publication | Inorganic Chemistry |
Year of publication | 2009 |
Journal volume | 48 |
Pages of publication | 889 - 901 |
a | 9.3744 ± 0.0013 Å |
b | 9.6448 ± 0.0014 Å |
c | 9.9629 ± 0.0014 Å |
α | 105.12 ± 0.002° |
β | 104.023 ± 0.002° |
γ | 102.275 ± 0.002° |
Cell volume | 806.3 ± 0.2 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0636 |
Residual factor for significantly intense reflections | 0.0604 |
Weighted residual factors for significantly intense reflections | 0.1738 |
Weighted residual factors for all reflections included in the refinement | 0.1772 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
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/4301270.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.