Information card for entry 4506380

Structure parameters

• Chemical name: 2,5-difluoro-1,4-phenylenediboronic acid
• Formula: C6 H6 B2 F2 O4
• Calculated formula: C6 H6 B2 F2 O4
• SMILES: B(c1c(F)cc(B(O)O)c(c1)F)(O)O
• Title of publication: Structural and Energetic Landscape of Fluorinated 1,4-Phenylenediboronic Acids
• 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: 2012
• Journal volume: 12
• Journal issue: 7
• Pages of publication: 3720
• a: 4.9838 ± 0.0019 Å
• b: 5.2569 ± 0.0019 Å
• c: 7.423 ± 0.003 Å
• α: 74.671 ± 0.011°
• β: 84.636 ± 0.01°
• γ: 89 ± 0.01°
• Cell volume: 186.73 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.094
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1719
• Weighted residual factors for all reflections included in the refinement: 0.1988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No