Information card for entry 4116075

Structure parameters

• Chemical name: (dicarboxamidedibenzocrown).2.0H2O.1.5Me2SO
• Formula: C47 H55 N4 O13.5 S1.5
• Calculated formula: C47.008 H55 N4 O13.5 S1.5
• Title of publication: A Macrobicyclic Receptor with Versatile Recognition Properties: Simultaneous Binding of an Ion Pair and Selective Complexation of Dimethylsulfoxide
• Authors of publication: Martin J. Deetz; Maoyu Shang; Bradley D. Smith
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 6201 - 6207
• a: 38.531 ± 0.003 Å
• b: 14.1236 ± 0.001 Å
• c: 17.5199 ± 0.0017 Å
• α: 90°
• β: 102.88 ± 0.003°
• γ: 90°
• Cell volume: 9294.4 ± 1.3 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1256
• Residual factor for significantly intense reflections: 0.0856
• Weighted residual factors for significantly intense reflections: 0.2165
• Weighted residual factors for all reflections included in the refinement: 0.2462
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No