Information card for entry 4508653

Structure parameters

• Formula: C72 H58 Cu2 N8 O23 S8
• Calculated formula: C72 H44 Cu2 N8 O23 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: 14.435 ± 0.006 Å
• b: 14.994 ± 0.006 Å
• c: 18.939 ± 0.008 Å
• α: 100.004 ± 0.008°
• β: 94.554 ± 0.007°
• γ: 108.504 ± 0.007°
• Cell volume: 3788 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1692
• Residual factor for significantly intense reflections: 0.0784
• Weighted residual factors for significantly intense reflections: 0.2013
• Weighted residual factors for all reflections included in the refinement: 0.2551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No