Information card for entry 4130737

Structure parameters

• Chemical name: (Z)-(2-(di-p-tolylmethoxy)vinyl)triphenylphosphonium trifluoromethanesulfonate
• Formula: C36 H32 F3 O4 P S
• Calculated formula: C36 H32 F3 O4 P S
• SMILES: [P+](c1ccccc1)(c1ccccc1)(c1ccccc1)/C=C\OC(c1ccc(C)cc1)c1ccc(cc1)C.S(=O)(=O)([O-])C(F)(F)F
• 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: 9.9287 ± 0.0003 Å
• b: 23.4031 ± 0.0007 Å
• c: 13.6432 ± 0.0004 Å
• α: 90°
• β: 97.655 ± 0.003°
• γ: 90°
• Cell volume: 3141.91 ± 0.16 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0703
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No