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Information card for entry 4512182
Preview
| Coordinates | 4512182.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | diorthofluorophenylboronic acid |
|---|---|
| Chemical name | 2,6-difluorophenylboronic acid |
| Formula | C6 H5 B F2 O2 |
| Calculated formula | C6 H5 B F2 O2 |
| SMILES | Fc1c(c(F)ccc1)B(O)O |
| Title of publication | Hydrogen-Bonded Dimeric Synthon of Fluoro-Substituted Phenylboronic Acids versus Supramolecular Organization in Crystals |
| Authors of publication | Madura, Izabela D.; Czerwińska, Karolina; Sołdańska, Dominika |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 11 |
| Pages of publication | 5912 |
| a | 5.02719 ± 0.00016 Å |
| b | 5.39423 ± 0.00015 Å |
| c | 23.2334 ± 0.0007 Å |
| α | 90° |
| β | 91.897 ± 0.003° |
| γ | 90° |
| Cell volume | 629.69 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| 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 | 0.0361 |
| Residual factor for significantly intense reflections | 0.0324 |
| Weighted residual factors for significantly intense reflections | 0.0845 |
| Weighted residual factors for all reflections included in the refinement | 0.0875 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179668 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/21. |
4512182.cif |
| 126836 | 2014-11-11 | cif/ Updating files of 4512180, 4512181, 4512182, 4512183, 4512184, 4512185, 4512186, 4512187 Original log message: Adding full bibliography for 4512180--4512187.cif. |
4512182.cif |
| 125678 | 2014-10-22 | cif/ Adding structures of 4512180, 4512181, 4512182, 4512183, 4512184, 4512185, 4512186, 4512187 via cif-deposit CGI script. |
4512182.cif |
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Users of the data should acknowledge the original authors of the
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