Information card for entry 4082909

Structure parameters

• Formula: C15 H18 B4 F8 O11
• Calculated formula: C15 H18 B4 F8 O11
• SMILES: CC(=O)C.O.O.c12c(c(c(c(c1F)F)F)F)[B]1([OH][B]2(O)[OH][B]2(c3c(c(c(c(c3F)F)F)F)[B]([OH]1)([OH]2)O)O)O
• Title of publication: Influence of Fluorination and Boronic Group Synergy on the Acidity and Structural Behavior ofo-Phenylenediboronic Acids
• Authors of publication: Durka, Krzysztof; Luliński, Sergiusz; Serwatowski, Janusz; Woźniak, Krzysztof
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 7
• Pages of publication: 1608
• a: 7.0259 ± 0.0015 Å
• b: 10.811 ± 0.002 Å
• c: 28.36 ± 0.006 Å
• α: 90°
• β: 92.29 ± 0.01°
• γ: 90°
• Cell volume: 2152.4 ± 0.8 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: 0.1274
• Residual factor for significantly intense reflections: 0.0964
• Weighted residual factors for significantly intense reflections: 0.2089
• Weighted residual factors for all reflections included in the refinement: 0.2238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No