Information card for entry 7248722

Structure parameters

• Formula: C14 H13 F3 N2 O2 S
• Calculated formula: C14 H13 F3 N2 O2 S
• Title of publication: Crystal Engineering for Intramolecular π—π Stacking: Effect of Substitution of Electron Donating and Withdrawing Group on Molecular Geometry in Conformationally Flexible Sulfoesters and Sulfonamides
• Authors of publication: Shaikh, Samir R.; Gawade, Rupesh L.; Dabke, Niteen B.; Dash, Soumya Ranjan; Vanka, Kumar; Gonnade, Rajesh G.
• Journal of publication: CrystEngComm
• Year of publication: 2024
• a: 25.3896 ± 0.0008 Å
• b: 5.0011 ± 0.0002 Å
• c: 22.3676 ± 0.0008 Å
• α: 90°
• β: 94.337 ± 0.002°
• γ: 90°
• Cell volume: 2832.01 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0478
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No