Information card for entry 4508654

Structure parameters

• Formula: C60 H52 Co N6 O23 S8
• Calculated formula: C60 H36 Co N6 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: 19.576 ± 0.005 Å
• b: 21.306 ± 0.005 Å
• c: 29.998 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12512 ± 5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1278
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No