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Information card for entry 2105079
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| Coordinates | 2105079.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | Fmm |
|---|---|
| Chemical name | 3-Fluoro-N-(pyridin-3-yl)benzamide |
| Formula | C12 H9 F N2 O |
| Calculated formula | C12 H9 F N2 O |
| SMILES | Fc1cc(C(=O)Nc2cnccc2)ccc1 |
| Title of publication | Structural systematics and conformational analyses of a 3 × 3 isomer grid of fluoro-<i>N</i>-(pyridyl)benzamides: physicochemical correlations, polymorphism and isomorphous relationships |
| Authors of publication | Mocilac, Pavle; Donnelly, Katie; Gallagher, John F. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | 189 - 203 |
| a | 11.302 ± 0.0003 Å |
| b | 11.8371 ± 0.0003 Å |
| c | 7.6218 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1019.67 ± 0.05 Å3 |
| Cell temperature | 294 ± 1 K |
| Ambient diffraction temperature | 294 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.047 |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for significantly intense reflections | 0.0799 |
| Weighted residual factors for all reflections included in the refinement | 0.0836 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|
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Users of the data should acknowledge the original authors of the
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