Information card for entry 4067022

Structure parameters

• Formula: C22 H20 B F12 O3 P S
• Calculated formula: C22 H20 B F12 O3 P S
• SMILES: [P+]1(C[B](OS(=O)(=O)C(F)(F)F)(c2c1c(c(c(c2F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)(C(C)(C)C)C(C)(C)C
• Title of publication: Rigid, Fluoroarene-Containing Phosphonium Borates and Boranes: Syntheses and Reactivity Studies
• Authors of publication: Schnurr, Anna; Vitze, Hannes; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 22
• Pages of publication: 6012
• a: 10.897 ± 0.0007 Å
• b: 14.7165 ± 0.0007 Å
• c: 16.2526 ± 0.001 Å
• α: 90°
• β: 92.259 ± 0.005°
• γ: 90°
• Cell volume: 2604.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No