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Information card for entry 4507560
Preview
| Coordinates | 4507560.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 4-fluorotoluene |
|---|---|
| Formula | C7 H7 F |
| Calculated formula | C7 H7 F |
| SMILES | c1cc(F)ccc1C |
| Title of publication | High-Pressure and Low-Temperature Polymorphism in C‒H···F‒C Hydrogen Bonded Monofluorotoluenes |
| Authors of publication | Ridout, Joe; Probert, Michael R. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 5 |
| Pages of publication | 1943 |
| a | 7.452 ± 0.006 Å |
| b | 5.987 ± 0.006 Å |
| c | 14.693 ± 0.017 Å |
| α | 90° |
| β | 104 ± 0.03° |
| γ | 90° |
| Cell volume | 636.1 ± 1.1 Å3 |
| Cell temperature | 217 K |
| Ambient diffraction temperature | 217 K |
| Number of distinct elements | 3 |
| 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 | 0.0753 |
| Residual factor for significantly intense reflections | 0.0474 |
| Weighted residual factors for significantly intense reflections | 0.1203 |
| Weighted residual factors for all reflections included in the refinement | 0.1384 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Diffraction radiation X-ray symbol | K-L~3~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179611 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/75. |
4507560.cif |
| 85565 | 2013-05-07 | cif/ Adding structures of 4507560 via cif-deposit CGI script. |
4507560.cif |
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Users of the data should acknowledge the original authors of the
structural data.