Information card for entry 7101219

Structure parameters

• Formula: C57 H72.5 N4 O32.25 S5
• Calculated formula: C57 H47 N4 O32.25 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: 13.4122 ± 0.0013 Å
• b: 15.3616 ± 0.0015 Å
• c: 19.374 ± 0.0018 Å
• α: 68.031 ± 0.002°
• β: 85.944 ± 0.002°
• γ: 65.854 ± 0.001°
• Cell volume: 3361.9 ± 0.6 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: 0.109
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.2122
• Weighted residual factors for all reflections included in the refinement: 0.2545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No