Information card for entry 4511719

Structure parameters

• Formula: C63 H71 N4 O30.5 S5
• Calculated formula: C63 H49 N4 O30.5 S5
• 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: 11.177 ± 0.002 Å
• b: 14.903 ± 0.003 Å
• c: 19.97 ± 0.004 Å
• α: 95.73 ± 0.03°
• β: 93.96 ± 0.03°
• γ: 94.51 ± 0.03°
• Cell volume: 3289.6 ± 1.1 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: 0.0864
• Residual factor for significantly intense reflections: 0.0734
• Weighted residual factors for significantly intense reflections: 0.2053
• Weighted residual factors for all reflections included in the refinement: 0.2187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No