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Information card for entry 1551014
Preview
| Coordinates | 1551014.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H35 F6 N4 O P Ru |
|---|---|
| Calculated formula | C28 H35 F6 N4 O P Ru |
| SMILES | [Ru]12345([n]6[nH]c(c7ccccc7)cc6c6[n]1cccc6)([cH]1[cH]2[cH]3[cH]4[cH]51)C#[N]C(C)(C)C.[P](F)(F)(F)(F)(F)[F-].O(CC)CC |
| Title of publication | Metal‒ligand cooperative C-O bond cleavage of propargylic alcohol with protic pyrazole complexes of ruthenium |
| Authors of publication | Tashima, Naoto; Ohta, Satomi; Kuwata, Shigeki |
| Journal of publication | Faraday Discussions |
| Year of publication | 2019 |
| a | 12.954 ± 0.005 Å |
| b | 12.142 ± 0.005 Å |
| c | 19.276 ± 0.008 Å |
| α | 90° |
| β | 95.588 ± 0.007° |
| γ | 90° |
| Cell volume | 3017 ± 2 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 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 | 0.0858 |
| Residual factor for significantly intense reflections | 0.0666 |
| Weighted residual factors for significantly intense reflections | 0.1501 |
| Weighted residual factors for all reflections included in the refinement | 0.1658 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215037 (current) | 2019-05-11 | cif/ Adding structures of 1551012, 1551013, 1551014, 1551015, 1551016 via cif-deposit CGI script. |
1551014.cif |
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Users of the data should acknowledge the original authors of the
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