Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4509061
Preview
Coordinates | 4509061.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | N-(4-fluorobenzylidene)-2-cyanoaniline |
---|---|
Formula | C14 H9 F N2 |
Calculated formula | C14 H9 F N2 |
SMILES | c1(c(cccc1)C#N)/N=C/c1ccc(cc1)F |
Title of publication | Bridge Orientation as a Selector of Intermolecular Interactions in a Series of Crystalline Isomeric Benzylideneanilines |
Authors of publication | Ojala, William H.; Lystad, Kendra M.; Deal, Tera L.; Engebretson, Jessica E.; Spude, Jill M.; Balidemaj, Barjeta; Ojala, Charles R. |
Journal of publication | Crystal Growth & Design |
Year of publication | 2009 |
Journal volume | 9 |
Journal issue | 2 |
Pages of publication | 964 |
a | 12.7404 ± 0.001 Å |
b | 7.1801 ± 0.0005 Å |
c | 24.0894 ± 0.0018 Å |
α | 90° |
β | 90.724 ± 0.001° |
γ | 90° |
Cell volume | 2203.5 ± 0.3 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0467 |
Residual factor for significantly intense reflections | 0.0368 |
Weighted residual factors for significantly intense reflections | 0.0948 |
Weighted residual factors for all reflections included in the refinement | 0.0997 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
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/4509061.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.