Information card for entry 7101220

Structure parameters

• Formula: C59 H65 N4 O25.5 S5
• Calculated formula: C59 H46 N4 O25.5 S5
• Title of publication: Unique conformation and packing structure of p-sulfonatocalix[5]arene induced by 1,2-bis(pyridinium)ethane compounds
• Authors of publication: Yu Liu; Dong-Sheng Guo; Chun-Ju Li; Heng-Yi Zhang
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 24
• a: 11.9113 ± 0.0014 Å
• b: 16.1145 ± 0.0019 Å
• c: 19.514 ± 0.002 Å
• α: 94.99 ± 0.002°
• β: 91.308 ± 0.002°
• γ: 105.576 ± 0.002°
• Cell volume: 3590.2 ± 0.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.1872
• Residual factor for significantly intense reflections: 0.118
• Weighted residual factors for significantly intense reflections: 0.3117
• Weighted residual factors for all reflections included in the refinement: 0.3824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.265
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No