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Information card for entry 4508326
Preview
| Coordinates | 4508326.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1,2-phenylenediboronic acid |
|---|---|
| Formula | C6 H8 B2 O4 |
| Calculated formula | C6 H8 B2 O4 |
| SMILES | OB(O)c1c(cccc1)B(O)O |
| Title of publication | Nanotubular Hydrogen-Bonded Organic Framework Architecture of 1,2-Phenylenediboronic Acid Hosting Ice Clusters |
| 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 | 2013 |
| Journal volume | 13 |
| Journal issue | 10 |
| Pages of publication | 4181 |
| a | 5.8016 ± 0.0004 Å |
| b | 11.9737 ± 0.0007 Å |
| c | 11.5439 ± 0.0006 Å |
| α | 90° |
| β | 95.392 ± 0.005° |
| γ | 90° |
| Cell volume | 798.37 ± 0.08 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0539 |
| Residual factor for significantly intense reflections | 0.0249 |
| Weighted residual factors for significantly intense reflections | 0.0284 |
| Weighted residual factors for all reflections included in the refinement | 0.0323 |
| Goodness-of-fit parameter for significantly intense reflections | 1.39 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.26 |
| 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. |
4508326.cif |
| 179619 | 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 4/50/83. |
4508326.cif |
| 89004 | 2013-10-09 | cif/ Adding structures of 4508324, 4508325, 4508326 via cif-deposit CGI script. |
4508326.cif |
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Users of the data should acknowledge the original authors of the
structural data.