Information card for entry 2103739

Structure parameters

• Chemical name: N-isopropyl-[2.2]paracyclophane-4,15-disulfonimide
• Formula: C19 H21 N O4 S2
• Calculated formula: C19 H21 N O4 S2
• SMILES: CC(N1S(=O)(=O)c2cc3CCc4cc(S1(=O)=O)c(CCc2cc3)cc4)C
• Title of publication: Influence of aromatic sulfonation on the geometry of [2.2]paracyclophane: crystal structures of one sulfonate, one disulfonic anhydride and five disulfonimides
• Authors of publication: De Ridder, Dirk J. A.; Goubitz, Kees; Fontijn, Margot; Čapková, Pavla; Dova, Eva; Schenk, Henk
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 6
• Pages of publication: 780 - 790
• a: 12.845 ± 0.002 Å
• b: 15.0121 ± 0.0007 Å
• c: 18.643 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3594.9 ± 0.6 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• 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: 0.064
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for all reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections: 0.984
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No