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Information card for entry 1551016
Preview
| Coordinates | 1551016.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31 H26 F3 N3 O3 Ru S |
|---|---|
| Calculated formula | C31 H26 F3 N3 O3 Ru S |
| SMILES | [Ru]1234567([n]8n(c(cc8c8[n]1cccc8)c1ccccc1)CC(=[C]7=[CH]6c1ccccc1)C)[cH]1[cH]2[cH]3[cH]4[cH]51.S(=O)(=O)([O-])C(F)(F)F |
| 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 | 10.0589 ± 0.0011 Å |
| b | 16.366 ± 0.0017 Å |
| c | 19.544 ± 0.002 Å |
| α | 65.342 ± 0.003° |
| β | 82.687 ± 0.005° |
| γ | 81.397 ± 0.005° |
| Cell volume | 2883.6 ± 0.5 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 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 | 0.0658 |
| Residual factor for significantly intense reflections | 0.0469 |
| Weighted residual factors for significantly intense reflections | 0.1235 |
| Weighted residual factors for all reflections included in the refinement | 0.1274 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.885 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1551016.cif |
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Users of the data should acknowledge the original authors of the
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