Information card for entry 2202357

Structure parameters

• Formula: C5 H5 B O4
• Calculated formula: C5 H5 B O4
• SMILES: o1c(ccc1C=O)B(O)O
• Title of publication: 5-Formyl-2-furanboronic acid at 100K
• Authors of publication: Ejsmont, Krzysztof; Zaleski, Jacek; Sporzyński, Andrzej; Lewandowski, Michał
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 9
• Pages of publication: o1324 - o1326
• a: 3.755 ± 0.0008 Å
• b: 7.758 ± 0.002 Å
• c: 20.694 ± 0.004 Å
• α: 90°
• β: 91.31 ± 0.03°
• γ: 90°
• Cell volume: 602.7 ± 0.2 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 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: 0.0673
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes