Information card for entry 7012428

Structure parameters

• Common name: ((Nd(H2O)83+)(p-sulfonatocalix(4)arene + H+))
• Formula: C28 H54 Nd O33 S4
• Calculated formula: C28 H20 Nd O33 S4
• Title of publication: Rapid capture of 4,13-diaza-18-crown-6 molecules by p-sulfonatocalix[4]arene in the presence of trivalent lanthanide ions
• Authors of publication: Dalgarno, Scott J.; Raston, Colin L.
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 3
• Pages of publication: 287
• a: 12.3556 ± 0.0003 Å
• b: 14.4184 ± 0.0003 Å
• c: 14.7583 ± 0.0003 Å
• α: 92.11°
• β: 113.02°
• γ: 98.35°
• Cell volume: 2381.46 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No