Information card for entry 4506186

Structure parameters

• Formula: C22 H18 F5 N O4 S
• Calculated formula: C22 H18 F5 N O4 S
• SMILES: S(=O)(=O)(Nc1c(Oc2ccccc2)cccc1)c1c(F)c(F)c(F)c(F)c1F.O1CCCC1
• Title of publication: Polymorphism of Aromatic Sulfonamides with Fluorine Groups
• Authors of publication: Terada, Sho; Katagiri, Kosuke; Masu, Hyuma; Danjo, Hiroshi; Sei, Yoshihisa; Kawahata, Masatoshi; Tominaga, Masahide; Yamaguchi, Kentaro; Azumaya, Isao
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 6
• Pages of publication: 2908
• a: 9.363 ± 0.003 Å
• b: 24.015 ± 0.008 Å
• c: 9.747 ± 0.003 Å
• α: 90°
• β: 101.286 ± 0.004°
• γ: 90°
• Cell volume: 2149.3 ± 1.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0846
• Residual factor for significantly intense reflections: 0.0795
• Weighted residual factors for significantly intense reflections: 0.1864
• Weighted residual factors for all reflections included in the refinement: 0.19
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No