Information card for entry 4504524

Structure parameters

• Common name: [(1,7-diaza-15-crown-5 + 2H+)1.5?[(H2O)3[Eu(H2O)7Eu(H2O)6(p-sulfonatocalix[4]arene)2](p-sulfonatocalix[4]arene) Eu(H2O)8]?20.75H2O
• Formula: C99 H187.5 Eu3 N3 O98.25 S12
• Calculated formula: C99 H84 Eu3 N2.5 O98.68 S12
• Title of publication: Host−Guest Complexes withp-Sulfonatocalix[4,5]arenes Charged Crown Ethers and Lanthanides: Factors Affecting Molecular Capsule Formation
• Authors of publication: Dalgarno, Scott J.; Atwood, Jerry L.; Raston, Colin L.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 174
• a: 30.9099 ± 0.0001 Å
• b: 28.3481 ± 0.0002 Å
• c: 17.4843 ± 0.0003 Å
• α: 90°
• β: 99.36 ± 0.03°
• γ: 90°
• Cell volume: 15116.4 ± 1.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1276
• Residual factor for significantly intense reflections: 0.0922
• Weighted residual factors for significantly intense reflections: 0.2363
• Weighted residual factors for all reflections included in the refinement: 0.2618
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No