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Information card for entry 2204572
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| Coordinates | 2204572.cif |
|---|---|
| Structure factors | 2204572.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Formyl-2-furanboronic acid |
|---|---|
| Formula | C5 H5 B O4 |
| Calculated formula | C5 H5 B O4 |
| SMILES | B(O)(O)c1occc1C=O |
| Title of publication | 3-Formyl-2-furanboronic acid: X-ray and DFT studies |
| Authors of publication | Zarychta, Bartosz; Ejsmont, Krzysztof; Bujak, Maciej; Zaleski, Jacek; Sporzyński, Andrzej; Miśkiewicz, Agnieszka; Strutyńska, Agata; Serwatowski, Janusz |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2004 |
| Journal volume | 60 |
| Journal issue | 11 |
| Pages of publication | o1925 - o1927 |
| a | 3.66 ± 0.001 Å |
| b | 14.252 ± 0.002 Å |
| c | 11.447 ± 0.001 Å |
| α | 90° |
| β | 98.09 ± 0.01° |
| γ | 90° |
| Cell volume | 591.16 ± 0.19 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 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 | 0.0542 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.1009 |
| Weighted residual factors for all reflections included in the refinement | 0.1056 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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