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Information card for entry 1551013
Preview
| Coordinates | 1551013.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H19 F6 N4 P Ru |
|---|---|
| Calculated formula | C21 H19 F6 N4 P Ru |
| SMILES | [Ru]12345([n]6n(cc(c6)c6ccccc6)c6[n]1cccc6)([N]#CC)[cH]1[cH]5[cH]4[cH]3[cH]21.[P](F)(F)(F)(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 | 10.228 ± 0.003 Å |
| b | 22.249 ± 0.006 Å |
| c | 10.582 ± 0.003 Å |
| α | 90° |
| β | 115.87 ± 0.004° |
| γ | 90° |
| Cell volume | 2166.7 ± 1.1 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 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 | 0.0618 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for significantly intense reflections | 0.1188 |
| Weighted residual factors for all reflections included in the refinement | 0.1228 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.926 |
| 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. |
1551013.cif |
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Users of the data should acknowledge the original authors of the
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