Information card for entry 4506379

Structure parameters

• Chemical name: 2,6-difluoro-1,4-benzenediboronic acid
• Formula: C6 H8 B2 F2 O5
• Calculated formula: C6 H7.996 B2 F2.004 O5
• 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: 12.207 ± 0.002 Å
• b: 7.329 ± 0.0014 Å
• c: 10.0807 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 901.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 66
• Hermann-Mauguin space group symbol: C c c m
• Hall space group symbol: -C 2 2c
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No