Information card for entry 4505610

Structure parameters

• Formula: C52 H65 Er2 F6 N24 O38.5 S4
• Calculated formula: C52 H64 Er2 F6 N24 O38.5 S4
• Title of publication: Lanthanide Ion Complexes with 2-, 3-, or 4-Sulfobenzoate and Cucurbit[6]uril
• Authors of publication: Thuéry, Pierre
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 3
• Pages of publication: 1632
• a: 15.1723 ± 0.0004 Å
• b: 17.3255 ± 0.0005 Å
• c: 15.1843 ± 0.0003 Å
• α: 90°
• β: 112.784 ± 0.002°
• γ: 90°
• Cell volume: 3680.01 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No