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Information card for entry 4506380
Preview
| Coordinates | 4506380.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2,5-difluoro-1,4-phenylenediboronic acid |
|---|---|
| Formula | C6 H6 B2 F2 O4 |
| Calculated formula | C6 H6 B2 F2 O4 |
| SMILES | B(c1c(F)cc(B(O)O)c(c1)F)(O)O |
| Title of publication | Structural and Energetic Landscape of Fluorinated 1,4-Phenylenediboronic Acids |
| Authors of publication | Durka, Krzysztof; Jarzembska, Katarzyna N.; Kamiński, Radosław; Luliński, Sergiusz; Serwatowski, Janusz; Woźniak, Krzysztof |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 7 |
| Pages of publication | 3720 |
| a | 4.9838 ± 0.0019 Å |
| b | 5.2569 ± 0.0019 Å |
| c | 7.423 ± 0.003 Å |
| α | 74.671 ± 0.011° |
| β | 84.636 ± 0.01° |
| γ | 89 ± 0.01° |
| Cell volume | 186.73 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.094 |
| Residual factor for significantly intense reflections | 0.0645 |
| Weighted residual factors for significantly intense reflections | 0.1719 |
| Weighted residual factors for all reflections included in the refinement | 0.1988 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4506380.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4506380.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4506380.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506380.cif |
| 62256 | 2012-07-07 | cif/ Adding structures of 4506378, 4506379, 4506380, 4506381, 4506382 via cif-deposit CGI script. |
4506380.cif |
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Users of the data should acknowledge the original authors of the
structural data.