Information card for entry 4505582

Structure parameters

• Formula: C123 H130 Gd0.33 O34.5 P4 S5
• Calculated formula: C123 H101 Gd0.33 O34.49 P4 S5
• Title of publication: Conformationally Flexiblep-Sulfonated Calix[5]arene Binding with Large Bis-Phosphonium Cations
• Authors of publication: Ling, Irene; Alias, Yatimah; Skelton, Brian W.; Raston, Colin L.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 3
• Pages of publication: 1564
• a: 17.3959 ± 0.0006 Å
• b: 18.1202 ± 0.0005 Å
• c: 25.2906 ± 0.0007 Å
• α: 72.424 ± 0.003°
• β: 70.744 ± 0.003°
• γ: 63.2 ± 0.003°
• Cell volume: 6605.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1715
• Residual factor for significantly intense reflections: 0.1021
• Weighted residual factors for significantly intense reflections: 0.2962
• Weighted residual factors for all reflections included in the refinement: 0.3186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No