Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4514111
Preview
Coordinates | 4514111.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | (6,6'-dihydroxy-2,2'-bipyridine)-acetonitrile-tricarbonyl-manganese(I) triflate |
---|---|
Formula | C16 H11 F3 Mn N3 O8 S |
Calculated formula | C16 H11 F3 Mn N3 O8 S |
SMILES | [Mn]1([n]2c(O)cccc2c2[n]1c(O)ccc2)([N]#CC)(C#[O])(C#[O])C#[O].S(=O)(=O)([O-])C(F)(F)F |
Title of publication | Bio-Inspired Mn(I) Complexes for the Hydrogenation of CO2 to Formate and Formamide |
Authors of publication | Dubey, Abhishek; Nencini, Luca; Fayzullin, Robert R.; Nervi, Carlo; Khusnutdinova, Julia R. |
Journal of publication | ACS Catalysis |
Year of publication | 2017 |
Journal volume | 7 |
Journal issue | 6 |
Pages of publication | 3864 |
a | 8.9121 ± 0.00019 Å |
b | 12.7125 ± 0.0003 Å |
c | 17.6682 ± 0.0004 Å |
α | 84.4838 ± 0.0018° |
β | 86.3815 ± 0.0018° |
γ | 83.4002 ± 0.0017° |
Cell volume | 1976.5 ± 0.08 Å3 |
Cell temperature | 93 ± 2 K |
Ambient diffraction temperature | 93 ± 2 K |
Number of distinct elements | 7 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0332 |
Residual factor for significantly intense reflections | 0.0286 |
Weighted residual factors for significantly intense reflections | 0.0717 |
Weighted residual factors for all reflections included in the refinement | 0.0738 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
Diffraction radiation probe | x-ray |
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/4514111.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.