Information card for entry 2204809

Structure parameters

• Chemical name: Pentafluoroboronic acid
• Formula: C6 H2 B F5 O2
• Calculated formula: C6 H2 B F5 O2
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)B(O)O
• Title of publication: Pentafluorophenylboronic acid
• Authors of publication: Horton, Peter N.; Hursthouse, Michael B.; Beckett, Michael A.; Rugen-Hankey, Martin P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2204 - o2206
• a: 12.6214 ± 0.0006 Å
• b: 6.2949 ± 0.0002 Å
• c: 9.3973 ± 0.0004 Å
• α: 90°
• β: 98.254 ± 0.002°
• γ: 90°
• Cell volume: 738.89 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.073
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes