Information card for entry 2103737

Structure parameters

• Chemical name: [2.2]paracyclophane-4,15-disulfonimide
• Formula: C20 H21 N3 O4 S2
• Calculated formula: C20 H21 N3 O4 S2
• SMILES: O=S1(=O)NS(=O)(=O)c2cc3CCc4cc1c(cc4)CCc2cc3.CC#N.CC#N
• 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: 8.725 ± 0.007 Å
• b: 10.259 ± 0.007 Å
• c: 10.95 ± 0.006 Å
• α: 90°
• β: 92.87 ± 0.04°
• γ: 90°
• Cell volume: 978.9 ± 1.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for all reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections: 0.764
• Goodness-of-fit parameter for all reflections included in the refinement: 0.764
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No