Information card for entry 4504525

Structure parameters

• Common name: [(Nd(H2O)9)2][((1,7-diaza-12-crown-4 + 2H+)?p-sulfonatocalix[4]arene)4 + 2H+]?33H2O
• Formula: C144 H262 N8 Nd2 O123 S16
• Calculated formula: C144 H160 N8 Nd2 O123 S16
• 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: 19.923 ± 0.0001 Å
• b: 21.0935 ± 0.0002 Å
• c: 24.7992 ± 0.0002 Å
• α: 86.455 ± 0.0003°
• β: 83.0468 ± 0.0003°
• γ: 80.664 ± 0.001°
• Cell volume: 10198.6 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1282
• Residual factor for significantly intense reflections: 0.0866
• Weighted residual factors for significantly intense reflections: 0.2209
• Weighted residual factors for all reflections included in the refinement: 0.246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.344
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No