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Information card for entry 4125418
Preview
| Coordinates | 4125418.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H24 Cl10 Rh2 |
|---|---|
| Calculated formula | C20 H24 Cl10 Rh2 |
| SMILES | [Rh]12345(Cl)([Cl][Rh]6789([Cl]5)(Cl)[c]5%10[c]9([cH]8[cH]7[cH]65)CCCC%10)[c]56[cH]1[cH]2[cH]3[c]45CCCC6.C(Cl)(Cl)Cl.ClC(Cl)Cl |
| 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 | 9.6416 ± 0.0007 Å |
| b | 12.1709 ± 0.0008 Å |
| c | 12.2625 ± 0.0008 Å |
| α | 98.803 ± 0.003° |
| β | 101.711 ± 0.003° |
| γ | 91.939 ± 0.003° |
| Cell volume | 1389.28 ± 0.16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.041 |
| Residual factor for significantly intense reflections | 0.0282 |
| Weighted residual factors for significantly intense reflections | 0.0725 |
| Weighted residual factors for all reflections included in the refinement | 0.0961 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.152 |
| 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. |
4125418.cif |
| 190023 | 2017-01-08 | cif/ Adding structures of 4125418 via cif-deposit CGI script. |
4125418.cif |
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Users of the data should acknowledge the original authors of the
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