Information card for entry 4506382

Structure parameters

• Chemical name: 2,3-difluoro-1,4-phenylenediboronic acid
• Formula: C6 H10 B2 F2 O6
• Calculated formula: C6 H10 B2 F2 O6
• SMILES: O.O.c1(c(c(c(cc1)B(O)O)F)F)B(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: 9.5511 ± 0.0004 Å
• b: 28.2123 ± 0.0015 Å
• c: 7.6516 ± 0.0003 Å
• α: 90°
• β: 109.571 ± 0.004°
• γ: 90°
• Cell volume: 1942.67 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0531
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No