Information card for entry 7119768

Structure parameters

• Formula: C9 H10 F6 N2 O5 S2
• Calculated formula: C9 H10 F6 N2 O5 S2
• SMILES: S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([n+]1ccc(N(C)C)cc1)C(F)(F)F
• 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: 9.1678 ± 0.0003 Å
• b: 10.6276 ± 0.0004 Å
• c: 15.2706 ± 0.0005 Å
• α: 90°
• β: 94.576 ± 0.002°
• γ: 90°
• Cell volume: 1483.1 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 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: 0.0308
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.0716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No