Information card for entry 4508652

Structure parameters

• Formula: C64 H59 Cu2 N8 O23.5 S8
• Calculated formula: C64 H46 Cu2 N8 O23.5 S8
• Title of publication: Diverse Conformation and Extended Structure ofp-Sulfonatothiacalix[4]arene Manipulated by Guest Molecules
• Authors of publication: Liu, Yu; Guo, Dong-Sheng; Zhang, Heng-Yi; Kang, Shu; Song, Hai-Bin
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 6
• Pages of publication: 1399
• a: 16.464 ± 0.007 Å
• b: 14.907 ± 0.006 Å
• c: 31.124 ± 0.013 Å
• α: 90°
• β: 105.05 ± 0.009°
• γ: 90°
• Cell volume: 7377 ± 5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0852
• Residual factor for significantly intense reflections: 0.0758
• Weighted residual factors for significantly intense reflections: 0.2164
• Weighted residual factors for all reflections included in the refinement: 0.2262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No