Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7118849
Preview
| Coordinates | 7118849.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H14 B2 Cl2 F15 N O2 |
|---|---|
| Calculated formula | C32 H14 B2 Cl2 F15 N O2 |
| Title of publication | Tautomerization of 2,6-lutidines in the presence of B(C6F5)3 using catecholborane as a precatalyst. |
| Authors of publication | Zheng, Junhao; Fan, Xiaoting; Zhou, Benyu; Li, Zhen Hua; Wang, Huadong |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2016 |
| Journal volume | 52 |
| Journal issue | 25 |
| Pages of publication | 4655 - 4658 |
| a | 11.253 ± 0.002 Å |
| b | 11.41 ± 0.002 Å |
| c | 14.135 ± 0.003 Å |
| α | 69.313 ± 0.003° |
| β | 74.449 ± 0.003° |
| γ | 84.848 ± 0.004° |
| Cell volume | 1635.7 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1992 |
| Residual factor for significantly intense reflections | 0.108 |
| Weighted residual factors for significantly intense reflections | 0.2991 |
| Weighted residual factors for all reflections included in the refinement | 0.3546 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7118849.cif |
| 181541 | 2016-04-05 | cif/ Updating files of 7118849, 7118850 Original log message: Adding full bibliography for 7118849--7118850.cif. |
7118849.cif |
| 178004 | 2016-03-08 | cif/ Adding structures of 7118849, 7118850 via cif-deposit CGI script. |
7118849.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.