Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7050830
Preview
Coordinates | 7050830.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C17 H28 Cl2 N4 Ni O5 |
---|---|
Calculated formula | C17 H28 Cl2 N4 Ni O5 |
SMILES | [Ni]123([n]4c(Cl)cccc4O1)[NH]1CCC[NH]2C(CC(=[N]3CCC1)C)(C)C.Cl(=O)(=O)(=O)[O-] |
Title of publication | Conformational analysis of complexes of 2,4,4-trimethyl-1,5,9-triazacyclododec-1-ene and its 9-methyl derivative |
Authors of publication | Pérez, José; García, Luis; Guy Orpen, A.; Dolores Santana, M.; Saez, Paloma; García, Gabriel |
Journal of publication | New Journal of Chemistry |
Year of publication | 2002 |
Journal volume | 26 |
Journal issue | 6 |
Pages of publication | 726 |
a | 13.4121 ± 0.0008 Å |
b | 9.0913 ± 0.0005 Å |
c | 18.3528 ± 0.0012 Å |
α | 90° |
β | 104.904 ± 0.005° |
γ | 90° |
Cell volume | 2162.5 ± 0.2 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0594 |
Residual factor for significantly intense reflections | 0.0384 |
Weighted residual factors for significantly intense reflections | 0.0965 |
Weighted residual factors for all reflections included in the refinement | 0.115 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.93 |
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/7050830.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.