Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1545511
Preview
Coordinates | 1545511.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C47 H62 N6 Ti |
---|---|
Calculated formula | C47 H62 N6 Ti |
SMILES | [Ti]123(N(c4c(C(C)C)cccc4C(C)C)c4ccccc4N1C=CN2c1ccccc1N3c1c(cccc1C(C)C)C(C)C)(C#[N]C)C#[N]C.CCCCC |
Title of publication | Redox non-innocence permits catalytic nitrene carbonylation by (dadi)TiNAd (Ad = adamantyl) |
Authors of publication | Heins, Spencer P.; Wolczanski, Peter T.; Cundari, Thomas R.; MacMillan, Samantha N. |
Journal of publication | Chem. Sci. |
Year of publication | 2017 |
Journal volume | 8 |
Journal issue | 5 |
Pages of publication | 3410 |
a | 10.2323 ± 0.0006 Å |
b | 13.2844 ± 0.0007 Å |
c | 16.9919 ± 0.0009 Å |
α | 100.164 ± 0.003° |
β | 104.521 ± 0.002° |
γ | 95.151 ± 0.002° |
Cell volume | 2179 ± 0.2 Å3 |
Cell temperature | 223 ± 2 K |
Ambient diffraction temperature | 223 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0639 |
Residual factor for significantly intense reflections | 0.0444 |
Weighted residual factors for significantly intense reflections | 0.1066 |
Weighted residual factors for all reflections included in the refinement | 0.1178 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
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/1545511.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.