Information card for entry 4506378

Structure parameters

• Chemical name: flouro-1,2-phenylenediboronic acid
• Formula: C6 H9 B2 F O5
• Calculated formula: C6 H9 B2 F 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: 12.0489 ± 0.0005 Å
• b: 7.2772 ± 0.0003 Å
• c: 10.0552 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 881.66 ± 0.06 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: 0.0452
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No