Information card for entry 7110717

Structure parameters

• Common name: (calix[5]arene-p-sulfonicacid)(H2SO4)4(H2O)1.5
• Chemical name: calix[5]arene-penta-(p-sulfonic acid) tetra-(sulfuric acid) hydrate
• Formula: C35 H49 O37.5 S9
• Calculated formula: C35 H18 O37.5 S9
• Title of publication: Confinement of dimeric sulfuric acid in a self-assembled molecular capsule: [(H2SO4)2⊂(calix[5]arenesulfonic acid)2]
• Authors of publication: Hardie, Michaele J.; Makha, Mohamed; Raston, Colin L.
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 23
• Pages of publication: 2409
• a: 11.777 ± 0.0003 Å
• b: 15.9118 ± 0.0004 Å
• c: 16.058 ± 0.0004 Å
• α: 105.459 ± 0.001°
• β: 90.871 ± 0.001°
• γ: 105.767 ± 0.001°
• Cell volume: 2778.69 ± 0.12 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1995
• Residual factor for significantly intense reflections: 0.1267
• Weighted residual factors for significantly intense reflections: 0.3569
• Weighted residual factors for all reflections included in the refinement: 0.4012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.384
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No