Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4074703
Preview
Coordinates | 4074703.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | ADG001B |
---|---|
Formula | C14 H19 Cl O2 Ti |
Calculated formula | C14 H19 Cl O2 Ti |
SMILES | [Ti]12345678(Cl)(OOC(C)(C)C)([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[cH]7[cH]6[cH]51 |
Title of publication | Non-Redox Assisted Oxygen-Oxygen Bond Homolysis in Titanocene Alkylperoxide Complexes: [Cp(2)Ti(eta-OOBu)L], L = Cl, OTf, Br, OEt(2), Et(3)P. |
Authors of publication | Dipasquale, Antonio G.; Hrovat, David A.; Mayer, James M. |
Journal of publication | Organometallics |
Year of publication | 2006 |
Journal volume | 25 |
Journal issue | 4 |
Pages of publication | 915 - 924 |
a | 6.415 ± 0.0002 Å |
b | 12.041 ± 0.0005 Å |
c | 19.022 ± 0.001 Å |
α | 90° |
β | 108.702 ± 0.0014° |
γ | 90° |
Cell volume | 1391.74 ± 0.1 Å3 |
Cell temperature | 130 ± 2 K |
Ambient diffraction temperature | 130 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0551 |
Residual factor for significantly intense reflections | 0.0393 |
Weighted residual factors for significantly intense reflections | 0.1016 |
Weighted residual factors for all reflections included in the refinement | 0.1083 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
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/4074703.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.