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Information card for entry 4131630
Preview
| Coordinates | 4131630.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H22 O Si |
|---|---|
| Calculated formula | C23 H22 O Si |
| SMILES | [Si]1(c2ccccc2CC(=O)CCC1)(c1ccccc1)c1ccccc1 |
| Title of publication | Palladium-Catalyzed Intermolecular Exchange between C-C and C-Si σ-Bonds. |
| Authors of publication | Okumura, Shintaro; Sun, Fangzhu; Ishida, Naoki; Murakami, Masahiro |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 36 |
| Pages of publication | 12414 - 12417 |
| a | 9.8592 ± 0.0005 Å |
| b | 10.2085 ± 0.0006 Å |
| c | 10.9817 ± 0.0007 Å |
| α | 64.914 ± 0.002° |
| β | 78.901 ± 0.002° |
| γ | 65.914 ± 0.0014° |
| Cell volume | 913.61 ± 0.09 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 | 0.0564 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.1264 |
| Weighted residual factors for all reflections included in the refinement | 0.1687 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.102 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4131630.cif |
| 241806 | 2019-11-25 | cif/ Adding structures of 4131630 via cif-deposit CGI script. |
4131630.cif |
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Users of the data should acknowledge the original authors of the
structural data.