Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1549972
Preview
Coordinates | 1549972.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C37 H57 Co N5 O6 S3 |
---|---|
Calculated formula | C37 H57 Co N5 O6 S3 |
SMILES | [Co]123N(S(=O)(=O)c4c(C)cc(cc4C)C)CC[N]2(CCN3S(=O)(=O)c2c(C)cc(cc2C)C)CCN1S(=O)(=O)c1c(C)cc(cc1C)C.[N+](C)(C)(C)C |
Title of publication | Effects of coordination sphere on unusually large zero field splitting and slow magnetic relaxation in trigonally symmetric molecules. |
Authors of publication | Schulte, Kelsey A.; Vignesh, Kuduva R.; Dunbar, Kim R. |
Journal of publication | Chemical science |
Year of publication | 2018 |
Journal volume | 9 |
Journal issue | 48 |
Pages of publication | 9018 - 9026 |
a | 21.1512 ± 0.0008 Å |
b | 9.0244 ± 0.0004 Å |
c | 21.2686 ± 0.0009 Å |
α | 90° |
β | 95.072 ± 0.002° |
γ | 90° |
Cell volume | 4043.8 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0566 |
Residual factor for significantly intense reflections | 0.0413 |
Weighted residual factors for significantly intense reflections | 0.0913 |
Weighted residual factors for all reflections included in the refinement | 0.0984 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
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/1549972.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.