Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2006279
Preview
Coordinates | 2006279.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | Bis(η^6^‒toluene)thallium(I)7,8,9,10,11,12-hexabromo-closo-1-carbaun- decaborate |
---|---|
Formula | C15 H22 B11 Br6 Tl |
Calculated formula | C15 H22 B11 Br6 Tl |
SMILES | [BH]1234[BH]567[B]892([B]2%101(Br)[BH]1%113[BH]3%12%13[BH]%146([B]658([B]5%12%14([B]2%11%13([B]9%1065Br)Br)Br)Br)[CH]4713)Br.Cc1ccccc1.Cc1ccccc1.[Tl+] |
Title of publication | Bis(η^6^-toluene)thallium(I) 7,8,9,10,11,12-Hexabromo-<i>closo</i>-1-carbadodecaborate: a Halocarborane-Bridged Dimer with Heavy Metal‒Arene Interactions |
Authors of publication | Mathur, Rajeev S.; Drovetskaya, Tatiana; Reed, Christopher A. |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 1997 |
Journal volume | 53 |
Journal issue | 7 |
Pages of publication | 881 - 883 |
a | 9.186 ± 0.002 Å |
b | 22.603 ± 0.006 Å |
c | 13.685 ± 0.003 Å |
α | 90° |
β | 101.6 ± 0.01° |
γ | 90° |
Cell volume | 2783.4 ± 1.1 Å3 |
Cell temperature | 143 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0741 |
Residual factor for significantly intense reflections | 0.0439 |
Weighted residual factors for all reflections | 0.0923 |
Weighted residual factors for significantly intense reflections | 0.082 |
Goodness-of-fit parameter for all reflections | 0.843 |
Goodness-of-fit parameter for significantly intense reflections | 1.034 |
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/2006279.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.