Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7013674
Preview
Coordinates | 7013674.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C77 H132 N5 P Ti |
---|---|
Calculated formula | C77 H132 N5 P Ti |
SMILES | [Ti]12(C#[N]C(C)(C)C)(N(/C(=C/C(=N/c3c(cccc3C(C)C)C(C)C)/C)C)c3c(cccc3C(C)C)C(C)C)([N](=C1CC(C)(C)C)C(C)(C)C)[N](=C2Pc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C.CCCCC.CCCCC |
Title of publication | Phosphaazaallene and phosphinylimide complexes stemming from a terminal and four-coordinate titanium phosphinideneElectronic supplementary information (ESI) available: Complete experimental, spectroscopic, analytical, and crystallographic details for 2 and 3, as well as DFT computational details for the model complex of 1, namely (Nacnac*)Ti?PMes(Me). See http://www.rsc.org/suppdata/dt/b3/b311748k/ |
Authors of publication | Basuli, Falguni; Watson, Lori A.; Huffman, John C.; Mindiola, Daniel J. |
Journal of publication | Dalton Transactions |
Year of publication | 2003 |
Journal issue | 22 |
Pages of publication | 4228 |
a | 12.297 ± 0.002 Å |
b | 13.182 ± 0.003 Å |
c | 24.843 ± 0.005 Å |
α | 103.4 ± 0.005° |
β | 92.806 ± 0.006° |
γ | 91.863 ± 0.006° |
Cell volume | 3908.7 ± 1.3 Å3 |
Cell temperature | 127 ± 2 K |
Ambient diffraction temperature | 127 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1241 |
Residual factor for significantly intense reflections | 0.0869 |
Weighted residual factors for significantly intense reflections | 0.2321 |
Weighted residual factors for all reflections included in the refinement | 0.2567 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
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/7013674.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.