Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7116716
Preview
Coordinates | 7116716.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | (R,Rp)/(S,Sp)-1-([2.2]paracyclophane-4-yl)-N,N-(dimethyl)-ethylamine |
---|---|
Formula | C20 H25 N |
Calculated formula | C20 H25 N |
SMILES | c1(cc2ccc1CCc1ccc(cc1)CC2)[C@H](C)N(C)C |
Title of publication | Unprecedented pseudo-ortho and ortho metallation of [2.2]paracyclophanes ‒ a methyl group matters |
Authors of publication | Mirja Enders; Christian J. Friedmann; Philipp N. Plessow; Angela Bihlmeier; Martin Nieger; Wim Klopper; Stefan Brase |
Journal of publication | Chem.Commun. |
Year of publication | 2015 |
Journal volume | 51 |
Pages of publication | 4793 |
a | 10.529 ± 0.001 Å |
b | 11.655 ± 0.001 Å |
c | 12.596 ± 0.001 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1545.7 ± 0.2 Å3 |
Cell temperature | 123 ± 2 K |
Ambient diffraction temperature | 123 ± 2 K |
Number of distinct elements | 3 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.038 |
Residual factor for significantly intense reflections | 0.0349 |
Weighted residual factors for significantly intense reflections | 0.0865 |
Weighted residual factors for all reflections included in the refinement | 0.0888 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
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/7116716.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.