Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7248367
Preview
Coordinates | 7248367.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C8 H5 Br2 N |
---|---|
Calculated formula | C8 H5 Br2 N |
Title of publication | Shortening CN⋯Br–Csp3 halogen bonds via π-stacking |
Authors of publication | Kupietz, Kamil; Gomila, Rosa M.; Roisnel, Thierry; Frontera, Antonio; Gramage-Doria, Rafael |
Journal of publication | CrystEngComm |
Year of publication | 2024 |
Journal volume | 26 |
Journal issue | 16 |
Pages of publication | 2131 - 2135 |
a | 13.7185 ± 0.0018 Å |
b | 7.2021 ± 0.0009 Å |
c | 8.8003 ± 0.0012 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 869.5 ± 0.2 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 4 |
Space group number | 62 |
Hermann-Mauguin space group symbol | P n m a |
Hall space group symbol | -P 2ac 2n |
Residual factor for all reflections | 0.0316 |
Residual factor for significantly intense reflections | 0.0238 |
Weighted residual factors for significantly intense reflections | 0.0523 |
Weighted residual factors for all reflections included in the refinement | 0.0563 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
291595 (current) | 2024-05-05 | cif/ Updating files of 7248367 Original log message: Adding full bibliography for 7248367.cif. |
7248367.cif |
290719 | 2024-04-02 | cif/ Adding structures of 7248367 via cif-deposit CGI script. |
7248367.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.