Information card for entry 1551854

Structure parameters

• Common name: CEL2HP
• Formula: C22 H19 F3 N4 O3 S
• Calculated formula: C22 H19 F3 N4 O3 S
• SMILES: S(=O)(=O)(c1ccc(n2nc(cc2c2ccc(cc2)C)C(F)(F)F)cc1)N.O=c1[nH]cccc1
• Title of publication: Supramolecular synthon hierarchy in sulfonamide cocrystals with <i>syn</i>-amides and <i>N</i>-oxides
• Authors of publication: Bolla, Geetha; Nangia, Ashwini
• Journal of publication: IUCrJ
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 4
• a: 14.5182 ± 0.0015 Å
• b: 8.2844 ± 0.0012 Å
• c: 17.8349 ± 0.0018 Å
• α: 90°
• β: 93.899 ± 0.009°
• γ: 90°
• Cell volume: 2140.1 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0968
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No