Information card for entry 7119762

Structure parameters

• Formula: C52 H40 F9 O9 P3 S3
• Calculated formula: C52 H40 F9 O9 P3 S3
• SMILES: S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)(OP(=C([P+](c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-]
• 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: 11.1377 ± 0.0007 Å
• b: 30.8211 ± 0.0015 Å
• c: 15.1641 ± 0.0009 Å
• α: 90°
• β: 99.058 ± 0.002°
• γ: 90°
• Cell volume: 5140.6 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1237
• Residual factor for significantly intense reflections: 0.0796
• Weighted residual factors for significantly intense reflections: 0.1787
• Weighted residual factors for all reflections included in the refinement: 0.1997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No