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Information card for entry 1553111
Preview
| Coordinates | 1553111.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C65 H61 F6 N O2 P3 Rh |
|---|---|
| Calculated formula | C65 H61 F6 N O2 P3 Rh |
| SMILES | c12ccc3cccc4c3c1[n]([Rh]1([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)[CH]4=[CH]1CCc1ccccc1)ccc2.[P](F)(F)(F)(F)(F)[F-].O=C(C)C.O=C(C)C |
| Title of publication | Mechanistic studies on C–C reductive coupling of five-coordinate Rh(iii) complexes |
| Authors of publication | Chen, Shanshan; Su, Yan; Han, Keli; Li, Xingwei |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2015 |
| Journal volume | 2 |
| Journal issue | 7 |
| Pages of publication | 783 |
| a | 10.8319 ± 0.0004 Å |
| b | 13.2288 ± 0.0004 Å |
| c | 22.0889 ± 0.0008 Å |
| α | 75.156 ± 0.002° |
| β | 79.856 ± 0.002° |
| γ | 69.201 ± 0.002° |
| Cell volume | 2847.44 ± 0.18 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0711 |
| Residual factor for significantly intense reflections | 0.0586 |
| Weighted residual factors for significantly intense reflections | 0.1606 |
| Weighted residual factors for all reflections included in the refinement | 0.181 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.13 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1553111.cif |
| 233607 | 2019-11-23 | cif/ Adding structures of 1553110, 1553111, 1553112 via cif-deposit CGI script. |
1553111.cif |
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Users of the data should acknowledge the original authors of the
structural data.