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Information card for entry 4515594
Preview
| Coordinates | 4515594.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C39 H49 N3 O Si Zn |
|---|---|
| Calculated formula | C39 H49 N3 O Si Zn |
| SMILES | [Zn]12(O[Si](c3ccccc3)(c3ccccc3)c3ccccc3)N(C(=CC(=[N]1CC[N]2(C)C)C)C)c1c(cccc1C(C)C)C(C)C |
| Title of publication | Side Arm Twist on Zn-Catalyzed Hydrosilylative Reduction of CO2 to Formate and Methanol Equivalents with High Selectivity and Activity |
| Authors of publication | Feng, Guoqin; Du, Chongyang; Xiang, Li; del Rosal, Iker; Li, Guangyu; Leng, Xuebing; Chen, Eugene Y.-X.; Maron, Laurent; Chen, Yaofeng |
| Journal of publication | ACS Catalysis |
| Year of publication | 2018 |
| Journal volume | 8 |
| Journal issue | 5 |
| Pages of publication | 4710 |
| a | 8.8505 ± 0.0009 Å |
| b | 21.914 ± 0.002 Å |
| c | 19.0059 ± 0.0018 Å |
| α | 90° |
| β | 100.646 ± 0.002° |
| γ | 90° |
| Cell volume | 3622.7 ± 0.6 Å3 |
| Cell temperature | 130 K |
| Ambient diffraction temperature | 130 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0636 |
| Residual factor for significantly intense reflections | 0.0424 |
| Weighted residual factors for significantly intense reflections | 0.0969 |
| Weighted residual factors for all reflections included in the refinement | 0.1048 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| 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. |
4515594.cif |
| 225744 | 2019-11-10 | cif/ Adding structures of 4515594, 4515595, 4515596, 4515597, 4515598, 4515599, 4515600 via cif-deposit CGI script. |
4515594.cif |
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Users of the data should acknowledge the original authors of the
structural data.