Information card for entry 4067026

Structure parameters

• Formula: C21 H25 B Cl F4 P
• Calculated formula: C21 H25 B Cl F4 P
• SMILES: [B]1(Cl)(C[P+](C(C)(C)C)(C(C)(C)C)c2c1c(c(c(c2F)F)F)F)c1ccccc1
• 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: 12.3167 ± 0.0005 Å
• b: 17.5802 ± 0.0006 Å
• c: 19.4216 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4205.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No