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Information card for entry 4085479
Preview
| Coordinates | 4085479.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Compound 5 |
|---|---|
| Formula | C51 H46 Cl O P2 Rh |
| Calculated formula | C51 H46 Cl O P2 Rh |
| SMILES | c1(ccccc1)[P]1(c2ccccc2)c2cccc3c2[O]2c4c(cccc4C3(C)C)[P](c3ccccc3)(c3ccccc3)[RhH2]12Cl.c1ccccc1.c1ccccc1 |
| Title of publication | Rh‒POP Pincer Xantphos Complexes for C‒S and C‒H Activation. Implications for Carbothiolation Catalysis |
| Authors of publication | Ren, Peng; Pike, Sebastian D.; Pernik, Indrek; Weller, Andrew S.; Willis, Michael C. |
| Journal of publication | Organometallics |
| Year of publication | 2015 |
| Journal volume | 34 |
| Journal issue | 4 |
| Pages of publication | 711 |
| a | 9.9844 ± 0.0002 Å |
| b | 11.9608 ± 0.0002 Å |
| c | 18.0342 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 77.3145 ± 0.0008° |
| Cell volume | 2101.1 ± 0.07 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 1 21 |
| Hall space group symbol | P 2c |
| Residual factor for all reflections | 0.0568 |
| Residual factor for significantly intense reflections | 0.0474 |
| Weighted residual factors for all reflections | 0.1247 |
| Weighted residual factors for significantly intense reflections | 0.1193 |
| Weighted residual factors for all reflections included in the refinement | 0.1247 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9513 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4085479.cif |
| 132961 | 2015-03-04 | cif/ Updating files of 4085478, 4085479, 4085480, 4085481, 4085482, 4085483, 4085484, 4085485, 4085486, 4085487 Original log message: Adding full bibliography for 4085478--4085487.cif. |
4085479.cif |
| 131609 | 2015-02-10 | cif/ Adding structures of 4085478, 4085479, 4085480, 4085481, 4085482, 4085483, 4085484, 4085485, 4085486, 4085487 via cif-deposit CGI script. |
4085479.cif |
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Users of the data should acknowledge the original authors of the
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