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Information card for entry 7709421
Preview
| Coordinates | 7709421.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C56 H42 Cl N3 P2 Ru |
|---|---|
| Calculated formula | C56 H42 Cl N3 P2 Ru |
| SMILES | [Ru]12(Cl)([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)[n]3c4c5[n]1cccc5ccc4ccc3n1c2cc2c1cccc2 |
| Title of publication | Cyclometalated (NNC)Ru(II) complex catalyzed β-methylation of alcohols using methanol |
| Authors of publication | Ganguli, Kasturi; Belkova, Natalia; Kundu, Sabuj |
| Journal of publication | Dalton Transactions |
| Year of publication | 2022 |
| a | 13.39 ± 0.002 Å |
| b | 22.927 ± 0.004 Å |
| c | 16.646 ± 0.003 Å |
| α | 90° |
| β | 99.647 ± 0.005° |
| γ | 90° |
| Cell volume | 5037.9 ± 1.5 Å3 |
| Cell temperature | 100 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 | 0.1289 |
| Residual factor for significantly intense reflections | 0.0674 |
| Weighted residual factors for significantly intense reflections | 0.1652 |
| Weighted residual factors for all reflections included in the refinement | 0.2058 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 272512 (current) | 2022-02-04 | cif/ Adding structures of 7709421, 7709422 via cif-deposit CGI script. |
7709421.cif |
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