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CIF Information Card
Information card for 7205987
7205986 << 7205987 >> 7205988Preview
|
Coordinates |
7205987.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 | 7.92 ± 0.0011 Å |
| b | 6.9633 ± 0.0009 Å |
| c | 21.918 ± 0.004 Å |
| α | 90° |
| β | 95.337 ± 0.005° |
| γ | 90° |
| Cell volume | 1203.5 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0622 |
| Residual factor for observed reflections | 0.0405 |
| Weighted residual factors for all reflections included in the refinement | 0.1084 |
| Goodness-of-fit parameter for observed reflections | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |