Information card for entry 4505607

Structure parameters

• Formula: C50 H70 Er2 N26 O41 S2
• Calculated formula: C50 H60 Er2 N26 O41 S2
• 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: 14.6535 ± 0.0005 Å
• b: 17.4352 ± 0.0006 Å
• c: 15.3977 ± 0.0003 Å
• α: 90°
• β: 114.691 ± 0.002°
• γ: 90°
• Cell volume: 3574.2 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0553
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No