Information card for entry 4031740

Structure parameters

• Formula: C30 H30 F6 O2 P2 S
• Calculated formula: C30 H30 F6 O2 P2 S
• SMILES: S(=O)(=O)(CC(=C(C)C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(cc1)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Mechanistic Aspects of the Phosphine-Catalyzed Isomerization of Allenic Sulfones to 2-Arylsulfonyl 1,3-Dienes.
• Authors of publication: Hampton, Carissa S.; Harmata, Michael
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 24
• Pages of publication: 12151 - 12158
• a: 14.9685 ± 0.0003 Å
• b: 18.6756 ± 0.0003 Å
• c: 20.5316 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5739.52 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0284
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No