Information card for entry 1551864

Structure parameters

• Common name: HCTCPR12
• Formula: C19 H30 Cl N5 O6 S2
• Calculated formula: C19 H30 Cl N5 O6 S2
• SMILES: S1(=O)(=O)c2c(cc(Cl)c(S(=O)(=O)N)c2)NCN1.O=C1NCCCCC1.N1C(=O)CCCCC1
• 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: 11.8873 ± 0.0012 Å
• b: 19.315 ± 0.002 Å
• c: 21.733 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4990 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298.15 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No