Information card for entry 7037629

Structure parameters

• Formula: C20 H19 Cl2 F5 N O3 P S
• Calculated formula: C20 H19 Cl2 F5 N O3 P S
• SMILES: c1(cccc[n+]1C)P(c1ccccc1)(c1ccccc1)(F)F.C(F)(F)(F)S(=O)(=O)[O-].C(Cl)Cl
• Title of publication: Pyridinium-phosphonium dications: highly electrophilic phosphorus-based Lewis acid catalysts.
• Authors of publication: Bayne, Julia M.; Holthausen, Michael H.; Stephan, Douglas W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 14
• Pages of publication: 5949 - 5957
• a: 9.2119 ± 0.0006 Å
• b: 23.8207 ± 0.0015 Å
• c: 11.1023 ± 0.0007 Å
• α: 90°
• β: 105.486 ± 0.003°
• γ: 90°
• Cell volume: 2347.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• 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: 0.053
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No