Information card for entry 7150221

Structure parameters

• Formula: C120 H138 N8 O17
• Calculated formula: C120 H138 N8 O17
• Title of publication: Controlling the rate of shuttling motions in [2]rotaxanes by electrostatic interactions: a cation as solvent-tunable brake.
• Authors of publication: Ghosh, Pradyut; Federwisch, Guido; Kogej, Michael; Schalley, Christoph A.; Haase, Detlev; Saak, Wolfgang; Lützen, Arne; Gschwind, Ruth M.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 15
• Pages of publication: 2691 - 2700
• a: 14.9686 ± 0.0005 Å
• b: 17.0315 ± 0.0008 Å
• c: 24.6488 ± 0.0011 Å
• α: 102.373 ± 0.005°
• β: 91.482 ± 0.005°
• γ: 107.245 ± 0.005°
• Cell volume: 5835.1 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2041
• Residual factor for significantly intense reflections: 0.1215
• Weighted residual factors for significantly intense reflections: 0.3191
• Weighted residual factors for all reflections included in the refinement: 0.3678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No