Information card for entry 1506713

Structure parameters

• Formula: C40 H50 F3 N O13 S
• Calculated formula: C40 H50 F3 N O13 S
• Title of publication: [2]pseudorotaxane formation with N-benzylanilinium axles and 24-crown-8 ether wheels.
• Authors of publication: Loeb, Stephen J.; Tiburcio, Jorge; Vella, Sarah J.
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 22
• Pages of publication: 4923 - 4926
• a: 9.8489 ± 0.0005 Å
• b: 10.864 ± 0.0006 Å
• c: 21.406 ± 0.0012 Å
• α: 89.398 ± 0.001°
• β: 78.804 ± 0.001°
• γ: 63.063 ± 0.001°
• Cell volume: 1995.18 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.038
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No