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Information card for entry 4513442
Preview
| Coordinates | 4513442.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H16 B F4 N |
|---|---|
| Calculated formula | C21 H16 B F4 N |
| SMILES | [B](F)(F)(F)[F-].c1ccc(c2c(c3ccccc3)ccc3cccc[n+]23)cc1 |
| 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 | 6.1068 ± 0.0003 Å |
| b | 15.2343 ± 0.0008 Å |
| c | 18.4646 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1717.81 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.043 |
| Residual factor for significantly intense reflections | 0.0354 |
| Weighted residual factors for significantly intense reflections | 0.1028 |
| Weighted residual factors for all reflections included in the refinement | 0.1317 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.136 |
| 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. |
4513442.cif |
| 154541 | 2015-09-05 | cif/ Updating files of 4513441, 4513442, 4513443 Original log message: Adding full bibliography for 4513441--4513443.cif. |
4513442.cif |
| 152481 | 2015-07-24 | cif/ Adding structures of 4513442 via cif-deposit CGI script. |
4513442.cif |
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Users of the data should acknowledge the original authors of the
structural data.