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Information card for entry 1517459
Preview
| Coordinates | 1517459.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | compound 4a |
|---|---|
| Formula | C46 H44 Cl2 F6 N O7 P3 Ru S2 |
| Calculated formula | C46 H44 Cl2 F6 N O7 P3 Ru S2 |
| SMILES | [Ru]123([P](CC(C)(C[P]2(c2ccccc2)c2ccccc2)C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(OC(=[O]3)C)[OH2].S(=O)([O-])(=NS(=O)(=O)C(F)(F)F)C(F)(F)F.ClCCl |
| Title of publication | Hydrogenation of carbon dioxide to methanol using a homogeneous ruthenium‒Triphos catalyst: from mechanistic investigations to multiphase catalysis |
| Authors of publication | Wesselbaum, Sebastian; Moha, Verena; Meuresch, Markus; Brosinski, Sandra; Thenert, Katharina M.; Kothe, Jens; Stein, Thorsten vom; Englert, Ulli; Hölscher, Markus; Klankermayer, Jürgen; Leitner, Walter |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 1 |
| Pages of publication | 693 |
| a | 12.731 ± 0.002 Å |
| b | 15.301 ± 0.003 Å |
| c | 13.247 ± 0.002 Å |
| α | 90° |
| β | 109.038 ± 0.003° |
| γ | 90° |
| Cell volume | 2439.3 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 9 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0838 |
| Residual factor for significantly intense reflections | 0.0571 |
| Weighted residual factors for significantly intense reflections | 0.1098 |
| Weighted residual factors for all reflections included in the refinement | 0.1212 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1517459.cif |
| 130972 | 2015-02-04 | cif/ Updating files of 1517459 Original log message: Adding full bibliography for 1517459.cif. |
1517459.cif |
| 122561 | 2014-08-28 | cif/ Adding structures of 1517459 via cif-deposit CGI script. |
1517459.cif |
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Users of the data should acknowledge the original authors of the
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