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Information card for entry 2311092
Preview
| Coordinates | 2311092.cif |
|---|---|
| Structure factors | 2311092.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Fluorosalicylic acid |
|---|---|
| Formula | C7 H5 F O3 |
| Calculated formula | C7 H5 F O3 |
| SMILES | Fc1ccc(O)c(c1)C(=O)O |
| Title of publication | Twinning in 5-fluorosalicylic acid: description of a new polymorph. |
| Authors of publication | Lutz, Martin; Vliem, Jara F.; Rodenburg, Hendrik P. |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | Pt 1 |
| Pages of publication | 1 - 6 |
| a | 23.1729 ± 0.0014 Å |
| b | 3.6802 ± 0.0003 Å |
| c | 15.6312 ± 0.0008 Å |
| α | 90° |
| β | 109.728 ± 0.006° |
| γ | 90° |
| Cell volume | 1254.8 ± 0.15 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0631 |
| Residual factor for significantly intense reflections | 0.0473 |
| Weighted residual factors for significantly intense reflections | 0.1133 |
| Weighted residual factors for all reflections included in the refinement | 0.1226 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 205701 (current) | 2018-01-26 | cif/ hkl/ Adding structures of 2311092 via cif-deposit CGI script. |
2311092.cif 2311092.hkl |
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