Information card for entry 1551856

Structure parameters

• Common name: CELMeTFHP
• Formula: C24 H20 F6 N4 O3 S
• Calculated formula: C24 H20 F6 N4 O3 S
• SMILES: S(=O)(=O)(c1ccc(n2nc(cc2c2ccc(cc2)C)C(F)(F)F)cc1)N.O=c1[nH]c(cc(c1)C(F)(F)F)C
• 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: 7.4563 ± 0.0009 Å
• b: 13.01 ± 0.0015 Å
• c: 13.7231 ± 0.0016 Å
• α: 100.17 ± 0.002°
• β: 95.715 ± 0.002°
• γ: 104.444 ± 0.002°
• Cell volume: 1254.4 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No