Information card for entry 2229041

Structure parameters

• Common name: p-fluorbenzoxaborole
• Chemical name: 5-Fluoro-1,3-dihydro-2,1-benzoxaborol-1-ol
• Formula: C7 H6 B F O2
• Calculated formula: C7 H6 B F O2
• SMILES: Fc1ccc2c(c1)COB2O
• Title of publication: 5-Fluoro-1,3-dihydro-2,1-benzoxaborol-1-ol
• Authors of publication: Madura, Izabela D.; Adamczyk-Woźniak, Agnieszka; Jakubczyk, Michał; Sporzyński, Andrzej
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o414 - o415
• a: 3.8799 ± 0.0003 Å
• b: 6.3077 ± 0.0005 Å
• c: 14.0735 ± 0.0012 Å
• α: 98.068 ± 0.007°
• β: 91.564 ± 0.007°
• γ: 100.473 ± 0.007°
• Cell volume: 334.84 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0334
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes