Information card for entry 7226872

Structure parameters

• Formula: C25 H19 F3 N2 O5 S
• Calculated formula: C25 H19 F3 N2 O5 S
• Title of publication: Cationic CHπ interactions as a function of solvation.
• Authors of publication: Emenike, Bright U.; Bey, Sara N.; Spinelle, Ronald A.; Jones, Jacob T.; Yoo, Barney; Zeller, Matthias
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 45
• Pages of publication: 30940 - 30945
• a: 27.601 ± 0.01 Å
• b: 10.773 ± 0.004 Å
• c: 7.699 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2289.3 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No