Information card for entry 4067021

Structure parameters

• Formula: C23 H23 B F9 O2 P
• Calculated formula: C23 H23 B F9 O2 P
• SMILES: [P+]1(C[B](OC(=O)C)(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: 9.8007 ± 0.001 Å
• b: 10.1025 ± 0.0011 Å
• c: 12.4051 ± 0.0014 Å
• α: 81.432 ± 0.009°
• β: 80.647 ± 0.008°
• γ: 79.211 ± 0.008°
• Cell volume: 1181.6 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0843
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 0.819
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No