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Information card for entry 4514109
Preview
Coordinates | 4514109.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | (6,6'-dimethoxy-2,2'-bipyridine)-bromo-tricarbonyl-manganese(I) |
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Formula | C15 H12 Br Mn N2 O5 |
Calculated formula | C15 H12 Br Mn N2 O5 |
SMILES | [Mn]1(Br)([n]2c(OC)cccc2c2[n]1c(OC)ccc2)(C#[O])(C#[O])C#[O] |
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 | 8.1795 ± 0.0005 Å |
b | 16.3907 ± 0.0011 Å |
c | 11.9305 ± 0.0006 Å |
α | 90° |
β | 90.478 ± 0.005° |
γ | 90° |
Cell volume | 1599.44 ± 0.17 Å3 |
Cell temperature | 93 ± 2 K |
Ambient diffraction temperature | 93 ± 2 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 | 0.0382 |
Residual factor for significantly intense reflections | 0.031 |
Weighted residual factors for significantly intense reflections | 0.0727 |
Weighted residual factors for all reflections included in the refinement | 0.0753 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
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.
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