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Information card for entry 4125417
Preview
| Coordinates | 4125417.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H38 Cl4 O2 Rh2 |
|---|---|
| Calculated formula | C32 H38 Cl4 O2 Rh2 |
| SMILES | [Rh]12345(Cl)([Cl][Rh]6789([Cl]5)(Cl)[c]5([c]6([c]7([c]8([c]95C)C)C)C)c5ccc(OC)cc5)[c]5([c]1([c]2([c]3([c]45C)C)C)C)c1ccc(cc1)OC |
| Title of publication | Correlating Reactivity and Selectivity to Cyclopentadienyl Ligand Properties in Rh(III)-Catalyzed C-H Activation Reactions: An Experimental and Computational Study. |
| Authors of publication | Piou, Tiffany; Romanov-Michailidis, Fedor; Romanova-Michaelides, Maria; Jackson, Kelvin E.; Semakul, Natthawat; Taggart, Trevor D.; Newell, Brian S.; Rithner, Christopher D.; Paton, Robert S.; Rovis, Tomislav |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 3 |
| Pages of publication | 1296 - 1310 |
| a | 37.104 ± 0.003 Å |
| b | 8.7364 ± 0.0007 Å |
| c | 20.2317 ± 0.0017 Å |
| α | 90° |
| β | 107.84 ± 0.004° |
| γ | 90° |
| Cell volume | 6242.9 ± 0.9 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0502 |
| Residual factor for significantly intense reflections | 0.0375 |
| Weighted residual factors for significantly intense reflections | 0.112 |
| Weighted residual factors for all reflections included in the refinement | 0.1424 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.193 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 193520 (current) | 2017-03-04 | cif/ Updating files of 4125410, 4125411, 4125412, 4125413, 4125414, 4125415, 4125416, 4125417, 4125418, 4125419, 4125420, 4125421, 4125422, 4125423, 4125424, 4125425, 4125426, 4125427, 4125428, 4125429 Original log message: Adding full bibliography for 4125410--4125429.cif. |
4125417.cif |
| 190022 | 2017-01-08 | cif/ Adding structures of 4125417 via cif-deposit CGI script. |
4125417.cif |
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Users of the data should acknowledge the original authors of the
structural data.