Information card for entry 4109497

Structure parameters

• Formula: C37 H30 F3 O3 P5 S
• Calculated formula: C37 H30 F3 O3 P5 S
• SMILES: [P+]1(P(P(P(P1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Cyclotetraphosphinophosphonium Ions: Synthesis, Structures, and Pseudorotation
• Authors of publication: C. Adam Dyker; Susanne D. Riegel; Neil Burford; Michael D. Lumsden; Andreas Decken
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 7464 - 7474
• a: 10.6004 ± 0.0006 Å
• b: 16.711 ± 0.0008 Å
• c: 20.0606 ± 0.0011 Å
• α: 90°
• β: 92.255 ± 0.001°
• γ: 90°
• Cell volume: 3550.8 ± 0.3 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 6
• 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: 0.0502
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No