Information card for entry 7102740

Structure parameters

• Common name: [{(DABCO+2H+)} (p-sulfonatocalix[5]arene+H+)][DABCO+2H+].H2O9.25
• Formula: C50 H74.5 N5 O29.25 S5
• Calculated formula: C50.01 H55.52 N5 O28.75 S5
• Title of publication: Conformation perturbation of p-sulfonatocalix[5]arene via complexation of 1,4-diazabicyclo[2.2.2]octane.
• Authors of publication: Dalgarno, Scott J; Hardie, Michaele J; Raston, Colin L
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 24
• Pages of publication: 2802 - 2803
• a: 12.7511 ± 0.0002 Å
• b: 15.9188 ± 0.0003 Å
• c: 16.78 ± 0.0004 Å
• α: 85.795 ± 0.001°
• β: 79.554 ± 0.001°
• γ: 74.439 ± 0.001°
• Cell volume: 3225.72 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1426
• Residual factor for significantly intense reflections: 0.0977
• Weighted residual factors for significantly intense reflections: 0.2649
• Weighted residual factors for all reflections included in the refinement: 0.2862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.751
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No