Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7006634
Preview
Coordinates | 7006634.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | B11 H10 I S |
---|---|
Calculated formula | B11 H10 I S |
SMILES | I[B]1234[BH]567[BH]89%10[S]%11%12%13[BH]%1458[BH]58%11[BH]%11%15%12[BH]%129%13[BH]3%15([BH]28%11[BH]16%145)[BH]47%10%12 |
Title of publication | New route to 1-thia-closo-dodecaborane(11), closo-1-SB11H11, and its halogenation reactions. The effect of the halogen on the dipole moments and the NMR spectra and the importance of spin-orbit coupling for the 11B chemical shifts. |
Authors of publication | Machácek, Jan; Plesek, Jaromír; Holub, Josef; Hnyk, Drahomír; Vsetecka, Václav; Císarová, Ivana; Kaupp, Martin; Stíbr, Bohumil |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2006 |
Journal issue | 8 |
Pages of publication | 1024 - 1029 |
a | 7.258 ± 0.002 Å |
b | 13.26 ± 0.003 Å |
c | 11.463 ± 0.002 Å |
α | 90° |
β | 90.18 ± 0.02° |
γ | 90° |
Cell volume | 1103.2 ± 0.4 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0239 |
Residual factor for significantly intense reflections | 0.0216 |
Weighted residual factors for significantly intense reflections | 0.0554 |
Weighted residual factors for all reflections included in the refinement | 0.0567 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
Diffraction radiation wavelength | 0.71069 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/7006634.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.