Information card for entry 7119761

Structure parameters

• Formula: C56 H44 F5 O4 P3 S
• Calculated formula: C56 H44 F5 O4 P3 S
• SMILES: P(c1ccccc1)(c1ccccc1)(c1ccccc1)=C(P(=O)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F.Fc1c(F)cccc1
• Title of publication: Carbodiphosphorane mediated synthesis of a triflyloxyphosphonium dication and its reactivity towards nucleophiles.
• Authors of publication: Yogendra, S.; Hennersdorf, F.; Bauzá, A; Frontera, A.; Fischer, R.; Weigand, J. J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 20
• Pages of publication: 2954 - 2957
• a: 22.6503 ± 0.0008 Å
• b: 21.0918 ± 0.0007 Å
• c: 19.7027 ± 0.0007 Å
• α: 90°
• β: 98.32 ± 0.001°
• γ: 90°
• Cell volume: 9313.6 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0757
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1272
• 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