Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7157909
Preview
Coordinates | 7157909.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 8''-chloro-6'',9''-dimethoxy-8-(trifluoromethyl)-[7,7''-bipyrido[1,2-a]benzimidazole]-6,9-dione |
---|---|
Formula | C25 H22 Cl F3 N4 O4 |
Calculated formula | C25 H22 Cl F3 N4 O4 |
Title of publication | Ring-fused dimethoxybenzimidazole-benzimidazolequinone (DMBBQ): tunable halogenation and quinone formation using NaX/Oxone. |
Authors of publication | Conboy, Darren; Kielty, Patrick; Bear, Joseph C.; Cockcroft, Jeremy K.; Farràs, Pau; McArdle, Patrick; Singer, Richard J.; Smith, Dennis A.; Aldabbagh, Fawaz |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2021 |
Journal volume | 19 |
Journal issue | 12 |
Pages of publication | 2716 - 2724 |
a | 16.9129 ± 0.0003 Å |
b | 16.433 ± 0.0002 Å |
c | 8.5648 ± 0.0002 Å |
α | 90° |
β | 104.382 ± 0.002° |
γ | 90° |
Cell volume | 2305.81 ± 0.08 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 6 |
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 | 0.0428 |
Residual factor for significantly intense reflections | 0.0378 |
Weighted residual factors for significantly intense reflections | 0.097 |
Weighted residual factors for all reflections included in the refinement | 0.1019 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
Diffraction radiation probe | x-ray |
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/7157909.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.