Information card for entry 4084603

Structure parameters

• Formula: C44 H32 F6 O P2
• Calculated formula: C44 H32 F6 O P2
• SMILES: [P+](c1c(c(cc(c1)c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-].OCC
• Title of publication: Syntheses of Arylphosphonium Salts from Cyclotrimerization of Terminal Aryl Alknyes by a Ruthenium Pentadienyl Complex and Revisiting the Catalytic Dimerization
• Authors of publication: Chen, Chi-Ren; Lin, Ying-Chih
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 22
• Pages of publication: 6408
• a: 21.4257 ± 0.0008 Å
• b: 10.8562 ± 0.0004 Å
• c: 17.3156 ± 0.0005 Å
• α: 90°
• β: 104.494 ± 0.003°
• γ: 90°
• Cell volume: 3899.5 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.117
• Residual factor for significantly intense reflections: 0.0917
• Weighted residual factors for significantly intense reflections: 0.267
• Weighted residual factors for all reflections included in the refinement: 0.2952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No