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Information card for entry 4515799
Preview
| Coordinates | 4515799.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H18 Fe S2 |
|---|---|
| Calculated formula | C24 H18 Fe S2 |
| SMILES | [c]123[c]4([cH]5[cH]6[cH]1[Fe]17892456[cH]2[cH]1[cH]7[c]18[c]92c2cccc(c2S1)C)c1c(c(ccc1)C)S3 |
| Title of publication | Palladium-Catalyzed Asymmetric C‒H Arylation for the Synthesis of Planar Chiral Benzothiophene-Fused Ferrocenes |
| Authors of publication | Xu, Bing-Bin; Ye, Jie; Yuan, Yu; Duan, Wei-Liang |
| Journal of publication | ACS Catalysis |
| Year of publication | 2018 |
| Journal volume | 8 |
| Journal issue | 12 |
| Pages of publication | 11735 |
| a | 10.1167 ± 0.0017 Å |
| b | 9.2912 ± 0.0016 Å |
| c | 10.2864 ± 0.0016 Å |
| α | 90° |
| β | 105.881 ± 0.005° |
| γ | 90° |
| Cell volume | 930 ± 0.3 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273.15 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.057 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.0615 |
| Weighted residual factors for all reflections included in the refinement | 0.0664 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 225915 (current) | 2019-11-10 | cif/ Adding structures of 4515799 via cif-deposit CGI script. |
4515799.cif |
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Users of the data should acknowledge the original authors of the
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