Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1516189
Preview
Coordinates | 1516189.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | 4-Flurobenzoic acid |
---|---|
Formula | C7 H5 F O2 |
Calculated formula | C7 H5 F O2 |
SMILES | OC(=O)c1ccc(cc1)F |
Title of publication | Extending the supramolecular synthon based fragment approach (SBFA) for transferability of multipole charge density parameters to monofluorobenzoic acids and their cocrystals with isonicotinamide: importance of C-H···O, C-H···F, and F···F intermolecular regions. |
Authors of publication | Hathwar, Venkatesha R.; Thakur, Tejender S.; Dubey, Ritesh; Pavan, Mysore S.; Row, Tayur N Guru; Desiraju, Gautam R. |
Journal of publication | The journal of physical chemistry. A |
Year of publication | 2011 |
Journal volume | 115 |
Journal issue | 45 |
Pages of publication | 12852 - 12863 |
a | 3.816 ± 0.006 Å |
b | 6.3759 ± 0.0011 Å |
c | 26.571 ± 0.004 Å |
α | 90° |
β | 94.353 ± 0.018° |
γ | 90° |
Cell volume | 644.6 ± 1 Å3 |
Cell temperature | 293 K |
Ambient diffraction temperature | 293 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0806 |
Residual factor for significantly intense reflections | 0.0546 |
Weighted residual factors for significantly intense reflections | 0.1141 |
Weighted residual factors for all reflections included in the refinement | 0.1254 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71075 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/1516189.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.