Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7158178
Preview
Coordinates | 7158178.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 3act-Cl |
---|---|
Formula | C13 H8 Cl N3 O |
Calculated formula | C13 H8 Cl N3 O |
Title of publication | Intermolecular binding preferences of haloethynyl halogen-bond donors as a function of molecular electrostatic potentials in a family of <i>N</i>-(pyridin-2-yl)amides. |
Authors of publication | Abeysekera, Amila M.; Averkiev, Boris B.; Le Magueres, Pierre; Aakeröy, Christer B |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2021 |
Journal volume | 19 |
Journal issue | 30 |
Pages of publication | 6671 - 6681 |
a | 3.846 ± 0.0001 Å |
b | 9.8013 ± 0.0002 Å |
c | 29.8606 ± 0.0006 Å |
α | 90° |
β | 93.485 ± 0.002° |
γ | 90° |
Cell volume | 1123.54 ± 0.04 Å3 |
Cell temperature | 99.99 ± 0.1 K |
Ambient diffraction temperature | 99.99 ± 0.1 K |
Number of distinct elements | 5 |
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 | 0.0425 |
Residual factor for significantly intense reflections | 0.0416 |
Weighted residual factors for significantly intense reflections | 0.1167 |
Weighted residual factors for all reflections included in the refinement | 0.1174 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
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/7158178.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.