Information card for entry 7226965

Structure parameters

• Formula: C179 H236 Cl2 O135 S20 Yb4.67
• Calculated formula: C179 H112 Cl2 O135 S20 Yb4.6666
• Title of publication: Functional heterocyclic molecular inclusion in p-sulfonatocalix[5]arene and lanthanide(iii) complexes
• Authors of publication: Ling, Irene; Sobolev, Alexandre N.; Raston, Colin L.
• Journal of publication: RSC Adv.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 104
• Pages of publication: 102695
• a: 17.214 ± 0.003 Å
• b: 18.887 ± 0.007 Å
• c: 20.574 ± 0.003 Å
• α: 77.93 ± 0.02°
• β: 70.96 ± 0.01°
• γ: 75.49 ± 0.02°
• Cell volume: 6062 ± 3 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: 0.1989
• Residual factor for significantly intense reflections: 0.147
• Weighted residual factors for significantly intense reflections: 0.3627
• Weighted residual factors for all reflections included in the refinement: 0.3914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No