Information card for entry 4130738

Structure parameters

• Chemical name: (Z)-(2-(di-p-tolylmethoxy)prop-1-en-1-yl)triphenylphosphonium trifluoromethanesulfonate
• Formula: C37 H34 F3 O4 P S
• Calculated formula: C37 H34 F3 O4 P S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.[P+](/C=C(OC(c1ccc(cc1)C)c1ccc(cc1)C)/C)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Ambident Reactivity of Acetyl- and Formyl-Stabilized Phosphonium Ylides.
• Authors of publication: Byrne, Peter A.; Karaghiosoff, Konstantin; Mayr, Herbert
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 35
• Pages of publication: 11272 - 11281
• a: 14.8092 ± 0.0003 Å
• b: 18.0751 ± 0.0003 Å
• c: 25.1097 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6721.3 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.06
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No