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Information card for entry 4507556
Preview
| Coordinates | 4507556.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2-fluorotoluene |
|---|---|
| Formula | C7 H7 F |
| Calculated formula | C7 H7 F |
| SMILES | Fc1c(C)cccc1 |
| 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 | 5.96 ± 0.003 Å |
| b | 14.019 ± 0.009 Å |
| c | 15.021 ± 0.011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1255.1 ± 1.4 Å3 |
| Cell temperature | 205 K |
| Ambient diffraction temperature | 205 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.065 |
| Residual factor for significantly intense reflections | 0.0477 |
| Weighted residual factors for significantly intense reflections | 0.1199 |
| Weighted residual factors for all reflections included in the refinement | 0.1348 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| 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 |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4507556.cif |
| 179611 | 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. |
4507556.cif |
| 85561 | 2013-05-07 | cif/ Adding structures of 4507556 via cif-deposit CGI script. |
4507556.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.