Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1519781
Preview
Coordinates | 1519781.cif |
---|
Formula | C20 H13 Br7 N2 |
---|---|
Calculated formula | C20 H13 Br7 N2 |
SMILES | c1(c[nH+]ccc1)/C(=C(c1ccc(cc1)/C(=C(\c1cnccc1)Br)Br)\Br)Br.Br[Br-]Br |
Title of publication | C20H13Br7N2 |
Authors of publication | Devillanova, Francesco; Aragoni, Carla; Arca, Massimiliano; Hursthouse, Michael B.; Huth, Susanne L. |
Journal of publication | Crystal Structure Report Archive |
Year of publication | 2006 |
Pages of publication | 234 |
a | 7.0558 ± 0.0003 Å |
b | 13.6319 ± 0.0003 Å |
c | 14.1191 ± 0.0005 Å |
α | 106.205 ± 0.002° |
β | 95.292 ± 0.002° |
γ | 104.352 ± 0.002° |
Cell volume | 1244.22 ± 0.08 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.071 |
Residual factor for significantly intense reflections | 0.0402 |
Weighted residual factors for significantly intense reflections | 0.0795 |
Weighted residual factors for all reflections included in the refinement | 0.0895 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
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/1519781.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.