Information card for entry 4504442

Structure parameters

• Formula: C60 H61.5 N4 O26.75 S8
• Calculated formula: C60.09 H44.08 N4.01 O26.51 S8
• Title of publication: Comparable Inclusion and Aggregation Structures ofp-Sulfonatothiacalix[4]arene andp-Sulfonatocalix[4]arene upon Complexation with Quinoline Guests
• Authors of publication: Liu, Yu; Chen, Kun; Guo, Dong-Sheng; Li, Qiang; Song, Hai-Bin
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 12
• Pages of publication: 2601
• a: 14.1505 ± 0.0015 Å
• b: 14.4629 ± 0.0018 Å
• c: 19.925 ± 0.003 Å
• α: 78.034 ± 0.009°
• β: 75.103 ± 0.009°
• γ: 62.032 ± 0.006°
• Cell volume: 3462.5 ± 0.8 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.1103
• Residual factor for significantly intense reflections: 0.0894
• Weighted residual factors for significantly intense reflections: 0.2488
• Weighted residual factors for all reflections included in the refinement: 0.2705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No