Information card for entry 4511717

Structure parameters

• Formula: C56 H67.5 N4 O27.75 S4
• Calculated formula: C56 H44 N4 O27.75 S4
• Title of publication: Molecular Binding Behaviors of Sulfonated Calixarenes with Phenanthroline-diium in Aqueous Solution and Solid State: Cavity Size Governing Capsule Formation
• Authors of publication: Wang, Kui; Yang, En-Cui; Zhao, Xiao-Jun; Dou, Hong-Xi; Liu, Yu
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 9
• Pages of publication: 4631
• a: 14.066 ± 0.003 Å
• b: 17.611 ± 0.004 Å
• c: 24.426 ± 0.005 Å
• α: 98.68 ± 0.03°
• β: 95.62 ± 0.03°
• γ: 91.79 ± 0.03°
• Cell volume: 5946 ± 2 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: 0.1272
• Residual factor for significantly intense reflections: 0.1045
• Weighted residual factors for significantly intense reflections: 0.2488
• Weighted residual factors for all reflections included in the refinement: 0.2649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No