Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7126881
Preview
| Coordinates | 7126881.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H12 F3 N O3 S |
|---|---|
| Calculated formula | C16 H12 F3 N O3 S |
| SMILES | S(=O)(=O)([O-])C(F)(F)F.[n+]12ccccc1cc(cc2)c1ccccc1 |
| Title of publication | Conventional and unconventional alkyne activations by Ru and Os for unprecedented dimetalated quinolizinium complexes. |
| Authors of publication | Yeung, Chi-Fung; Chung, Lai-Hon; Tse, Sheung-Ying; Shek, Hau-Lam; Tse, Man-Kit; Yiu, Shek-Man; Wong, Chun-Yuen |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2020 |
| Journal volume | 56 |
| Journal issue | 63 |
| Pages of publication | 8908 - 8911 |
| a | 13.891 ± 0.0004 Å |
| b | 16.245 ± 0.0004 Å |
| c | 6.9806 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1575.24 ± 0.07 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173.15 K |
| Number of distinct elements | 6 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0371 |
| Residual factor for significantly intense reflections | 0.0362 |
| Weighted residual factors for significantly intense reflections | 0.0943 |
| Weighted residual factors for all reflections included in the refinement | 0.0955 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7126881.cif |
| 255956 | 2020-09-06 | cif/ Updating files of 7126879, 7126880, 7126881, 7126882, 7126883, 7126884, 7126885 Original log message: Adding full bibliography for 7126879--7126885.cif. |
7126881.cif |
| 254223 | 2020-07-12 | cif/ Adding structures of 7126879, 7126880, 7126881, 7126882, 7126883, 7126884, 7126885 via cif-deposit CGI script. |
7126881.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.