Information card for entry 2103735

Structure parameters

• Chemical name: potassium [2.2]paracyclophane-4-sulfonate
• Formula: C16 H19 K O5 S
• Calculated formula: C16 H19 K O5 S
• 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: 11.493 ± 0.003 Å
• b: 7.685 ± 0.001 Å
• c: 18.15 ± 0.003 Å
• α: 90°
• β: 91.49 ± 0.02°
• γ: 90°
• Cell volume: 1602.5 ± 0.5 ų
• Cell temperature: 213 K
• Ambient diffraction temperature: 213 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.086
• Residual factor for significantly intense reflections: 0.086
• Weighted residual factors for all reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections: 1.362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.362
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No