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Information card for entry 4513441
Preview
| Coordinates | 4513441.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H16 F3 N O3 S |
|---|---|
| Calculated formula | C22 H16 F3 N O3 S |
| SMILES | c1(c(ccc2cccc[n+]12)c1ccccc1)c1ccccc1.C(F)(F)(F)S(=O)(=O)[O-] |
| Title of publication | Cooperative C(sp3)–H and C(sp2)–H Activation of 2-Ethylpyridines by Copper and Rhodium: A Route toward Quinolizinium Salts |
| Authors of publication | Luo, Ching-Zong; Gandeepan, Parthasarathy; Wu, Yun-Ching; Tsai, Chia-Hung; Cheng, Chien-Hong |
| Journal of publication | ACS Catalysis |
| Year of publication | 2015 |
| Journal volume | 5 |
| Journal issue | 8 |
| Pages of publication | 4837 |
| a | 40.887 ± 0.002 Å |
| b | 9.2404 ± 0.0005 Å |
| c | 27.6197 ± 0.0013 Å |
| α | 90° |
| β | 131.709 ± 0.002° |
| γ | 90° |
| Cell volume | 7790.1 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0722 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for significantly intense reflections | 0.1153 |
| Weighted residual factors for all reflections included in the refinement | 0.1494 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| 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. |
4513441.cif |
| 154541 | 2015-09-05 | cif/ Updating files of 4513441, 4513442, 4513443 Original log message: Adding full bibliography for 4513441--4513443.cif. |
4513441.cif |
| 152480 | 2015-07-24 | cif/ Adding structures of 4513441 via cif-deposit CGI script. |
4513441.cif |
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Users of the data should acknowledge the original authors of the
structural data.