Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4131234
Preview
Coordinates | 4131234.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C12 H12 B Br F N O2 |
---|---|
Calculated formula | C12 H12 B Br F N O2 |
SMILES | [Br-].B(O)(O)c1cc(F)ccc1C[n+]1ccccc1 |
Title of publication | Fluorinated Boronic Acid-Appended Pyridinium Salts and <sup>19</sup>F NMR Spectroscopy for Diol Sensing. |
Authors of publication | Axthelm, Jörg; Askes, Sven H. C.; Elstner, Martin; G, Upendar Reddy; Görls, Helmar; Bellstedt, Peter; Schiller, Alexander |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2017 |
Journal volume | 139 |
Journal issue | 33 |
Pages of publication | 11413 - 11420 |
a | 7.5193 ± 0.0002 Å |
b | 18.3049 ± 0.0005 Å |
c | 9.5705 ± 0.0003 Å |
α | 90° |
β | 107.611 ± 0.001° |
γ | 90° |
Cell volume | 1255.55 ± 0.06 Å3 |
Cell temperature | 133 ± 2 K |
Ambient diffraction temperature | 133 ± 2 K |
Number of distinct elements | 7 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0235 |
Residual factor for significantly intense reflections | 0.0202 |
Weighted residual factors for significantly intense reflections | 0.0475 |
Weighted residual factors for all reflections included in the refinement | 0.0498 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4131234.html
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.