Information card for entry 4504441

Structure parameters

• Formula: C59.5 H75.5 N3.5 O33 S4
• Calculated formula: C59.5 H48 N3.5 O33 S4
• 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: 13.717 ± 0.002 Å
• b: 14.226 ± 0.002 Å
• c: 17.487 ± 0.003 Å
• α: 74.664 ± 0.004°
• β: 89.778 ± 0.005°
• γ: 84.475 ± 0.005°
• Cell volume: 3274.8 ± 0.9 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: 0.0808
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1844
• Weighted residual factors for all reflections included in the refinement: 0.1986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No