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CIF Information Card
Information card for 7205991
7205990 << 7205991 >> 7205992Preview
|
Coordinates |
7205991.cif |
Structure parameters
| Chemical name | 3-fluorobenzoic acid 4-acetylpyridine |
| Formula | - C14 H12 F N O3 - |
| Calculated formula | - C14 H12 F N O3 - |
| Title of publication | Conformational polymorphism of the molecular complex of 3-fluorobenzoic acid with 4-acetylpyridine |
| Authors of publication | Thomas, Lynne H.; Craig, Gavin A.; Gutmann, Matthias J.; Parkin, Andrew; Shankland, Kenneth; Wilson, Chick C. |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 10 |
| Pages of publication | 3349 |
| a | 7.9892 ± 0.0015 Å |
| b | 6.9703 ± 0.0014 Å |
| c | 21.947 ± 0.004 Å |
| α | 90° |
| β | 95.67 ± 0.012° |
| γ | 90° |
| Cell volume | 1216.2 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Hermann-Mauguin symmetry space group | P 1 21/n 1 |
| Hall symmetry space group | -P 2yn |
| Residual factor for all reflections | 0.0962 |
| Residual factor for observed reflections | 0.0962 |
| Weighted residual factors for all reflections included in the refinement | 0.2423 |
| Goodness-of-fit parameter for observed reflections | 0.995 |
| Diffraction radiation probe | neutron |
| Diffraction radiation wavelength | 0.7 Å |
| Diffraction radiation type | neutron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |