Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4072315
Preview
Coordinates | 4072315.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | Ti(NNPh2)Cl2(py')3 |
---|---|
Formula | C39 H49 Cl2 N5 Ti |
Calculated formula | C39 H49 Cl2 N5 Ti |
Title of publication | Titanium Hydrazides Supported by Diamide-Amine and Related Ligands: A Combined Experimental and DFT Study |
Authors of publication | Selby, Jonathan D.; Manley, Catherine D.; Schwarz, Andrew D.; Clot, Eric; Mountford, Philip |
Journal of publication | Organometallics |
Year of publication | 2008 |
Journal volume | 27 |
Journal issue | 24 |
Pages of publication | 6479 |
a | 22.2899 ± 0.0002 Å |
b | 17.6264 ± 0.0002 Å |
c | 19.8028 ± 0.0002 Å |
α | 90° |
β | 91.9807 ± 0.0006° |
γ | 90° |
Cell volume | 7775.69 ± 0.14 Å3 |
Cell temperature | 150 K |
Ambient diffraction temperature | 150 K |
Sample thermal history | The material was crystallised at ambient temperature. A suitable crystal was cooled rapidly to 150K for single-crystal X-ray diffraction analysis. |
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 | 0.0738 |
Residual factor for significantly intense reflections | 0.0397 |
Weighted residual factors for all reflections | 0.07 |
Weighted residual factors for significantly intense reflections | 0.0474 |
Weighted residual factors for all reflections included in the refinement | 0.0474 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.1118 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4072315.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.