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Information card for entry 4514412
Preview
| Coordinates | 4514412.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H26 Cl Rh |
|---|---|
| Calculated formula | C20 H26 Cl Rh |
| SMILES | [Rh]123456(Cl)([c]7([c]1([c]2([c]3([c]47C)C)C)C)C)C([CH]5=[CH]6C)c1ccccc1 |
| Title of publication | Rh(III) and Ir(III)Cp* Complexes Provide Complementary Regioselectivity Profiles in Intermolecular Allylic C–H Amidation Reactions |
| Authors of publication | Burman, Jacob S.; Harris, Robert J.; B. Farr, Caitlin M.; Bacsa, John; Blakey, Simon B. |
| Journal of publication | ACS Catalysis |
| Year of publication | 2019 |
| Journal volume | 9 |
| Journal issue | 6 |
| Pages of publication | 5474 |
| a | 7.4511 ± 0.001 Å |
| b | 12.8249 ± 0.001 Å |
| c | 18.6937 ± 0.001 Å |
| α | 90° |
| β | 94.11 ± 0.01° |
| γ | 90° |
| Cell volume | 1781.8 ± 0.3 Å3 |
| Cell temperature | 100.02 ± 0.1 K |
| Ambient diffraction temperature | 100.02 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0221 |
| Residual factor for significantly intense reflections | 0.0201 |
| Weighted residual factors for significantly intense reflections | 0.0477 |
| Weighted residual factors for all reflections included in the refinement | 0.0482 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.197 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4514412.cif |
| 223180 | 2019-11-04 | cif/ Updating files of 4514412, 4514413 Original log message: Adding full bibliography for 4514412--4514413.cif. |
4514412.cif |
| 215114 | 2019-05-14 | cif/ Adding structures of 4514412 via cif-deposit CGI script. |
4514412.cif |
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Users of the data should acknowledge the original authors of the
structural data.