Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7132166
Preview
| Coordinates | 7132166.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H5 B I2 N2 O2 |
|---|---|
| Calculated formula | C8 H5 B I2 N2 O2 |
| SMILES | IC1=CC(=CN2B1C(=CC=C2)I)N(=O)=O |
| Title of publication | Copper-Catalyzed Nitration of Electron-Deficient BN-Naphthalene |
| Authors of publication | Fang, Xiangdong |
| Journal of publication | Chemical Communications |
| Year of publication | 2023 |
| a | 7.8145 ± 0.0007 Å |
| b | 8.1585 ± 0.0007 Å |
| c | 17.1814 ± 0.0015 Å |
| α | 82.588 ± 0.003° |
| β | 89.88 ± 0.003° |
| γ | 85.833 ± 0.003° |
| Cell volume | 1083.34 ± 0.16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0541 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.0686 |
| Weighted residual factors for all reflections included in the refinement | 0.0762 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 297289 (current) | 2025-01-11 | cif/7: Updating Z values and formulae |
7132166.cif |
| 286605 | 2023-10-01 | cif/ Adding structures of 7132163, 7132164, 7132165, 7132166 via cif-deposit CGI script. |
7132166.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.