Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4068485
Preview
Coordinates | 4068485.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | SHORE1184 |
---|---|
Formula | C22 H39 B Cl O Ti |
Calculated formula | C22 H39 B Cl O Ti |
SMILES | [Ti]12345(Cl)([H][B]6([H]1)C1CCCC6CCC1)([c]1([c]2([c]5([c]4([c]31C)C)C)C)C)[O]1CCCC1 |
Title of publication | β-Agostic Interactions in 15-Valence-Electron 9-BBN Hydroborate Half-Sandwich Titanium(III) Complexes |
Authors of publication | Hamilton, Ewan J. M.; Park, Jung Su; Chen, Xuenian; Liu, Shengming; Sturgeon, Matthew R.; Meyers, Edward A.; Shore, Sheldon G. |
Journal of publication | Organometallics |
Year of publication | 2009 |
Journal volume | 28 |
Journal issue | 14 |
Pages of publication | 3973 |
a | 7.8738 ± 0.0016 Å |
b | 9.5036 ± 0.0019 Å |
c | 17.003 ± 0.003 Å |
α | 82.94 ± 0.03° |
β | 76.81 ± 0.03° |
γ | 70.93 ± 0.03° |
Cell volume | 1169.2 ± 0.5 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0587 |
Residual factor for significantly intense reflections | 0.0425 |
Weighted residual factors for significantly intense reflections | 0.1133 |
Weighted residual factors for all reflections included in the refinement | 0.1205 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
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/4068485.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.