Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4125527
Preview
Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 4125527.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H16 B2 N4 O4 |
---|---|
Calculated formula | C20 H16 B2 N4 O4 |
SMILES | B(c1ccc(B(O)O)cc1)(O)O.c12ccccc2nc2c(n1)nc1ccccc1n2 |
Title of publication | Versatile Self-Adapting Boronic Acids for H-Bond Recognition: From Discrete to Polymeric Supramolecules. |
Authors of publication | Georgiou, Irene; Kervyn, Simon; Rossignon, Alexandre; De Leo, Federica; Wouters, Johan; Bruylants, Gilles; Bonifazi, Davide |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2017 |
Journal volume | 139 |
Journal issue | 7 |
Pages of publication | 2710 - 2727 |
a | 8.9934 ± 0.0005 Å |
b | 15.8317 ± 0.0007 Å |
c | 7.2226 ± 0.0004 Å |
α | 90° |
β | 90.808 ± 0.005° |
γ | 90° |
Cell volume | 1028.26 ± 0.09 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 13 |
Hermann-Mauguin space group symbol | P 1 2/c 1 |
Hall space group symbol | -P 2yc |
Residual factor for all reflections | 0.1288 |
Residual factor for significantly intense reflections | 0.108 |
Weighted residual factors for significantly intense reflections | 0.2793 |
Weighted residual factors for all reflections included in the refinement | 0.3144 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.14 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
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/4125527.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.