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Information card for entry 4514401
Preview
Coordinates | 4514401.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C61 H51 Cl3 F6 N3 P3 Ru |
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Calculated formula | C61 H51 Cl3 F6 N3 P3 Ru |
SMILES | [Ru]12(Cl)([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)[n]3cccc4ccc5c([n]1c(cc5)c1[n]2c(ccc1)C)c34.[P](F)(F)(F)(F)(F)[F-].ClCCl.c1ccccc1 |
Title of publication | Direct Synthesis of N,N-Dimethylated and β-Methyl N,N-Dimethylated Amines from Nitriles Using Methanol: Experimental and Computational Studies |
Authors of publication | Paul, Bhaskar; Shee, Sujan; Panja, Dibyajyoti; Chakrabarti, Kaushik; Kundu, Sabuj |
Journal of publication | ACS Catalysis |
Year of publication | 2018 |
Journal volume | 8 |
Journal issue | 4 |
Pages of publication | 2890 |
a | 10.0272 ± 0.0006 Å |
b | 23.326 ± 0.0013 Å |
c | 22.7595 ± 0.0012 Å |
α | 90° |
β | 95.922 ± 0.002° |
γ | 90° |
Cell volume | 5294.9 ± 0.5 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 7 |
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 | 0.1801 |
Residual factor for significantly intense reflections | 0.0816 |
Weighted residual factors for significantly intense reflections | 0.1682 |
Weighted residual factors for all reflections included in the refinement | 0.211 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.0774 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4514401.html
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