Information card for entry 4115223

Structure parameters

• Formula: C111 H131.5 Cl N5 O13.5
• Calculated formula: C111 H130 Cl N5 O13.5
• Title of publication: Anion-Templated Rotaxane Formation
• Authors of publication: James A. Wisner; Paul D. Beer; Michael G. B. Drew; Mark R. Sambrook
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 12469 - 12476
• a: 14.73 ± 0.02 Å
• b: 18.51 ± 0.02 Å
• c: 21.25 ± 0.03 Å
• α: 100.249 ± 0.01°
• β: 106.678 ± 0.01°
• γ: 101.871 ± 0.01°
• Cell volume: 5255 ± 12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.3247
• Residual factor for significantly intense reflections: 0.1133
• Weighted residual factors for significantly intense reflections: 0.2856
• Weighted residual factors for all reflections included in the refinement: 0.344
• Goodness-of-fit parameter for all reflections included in the refinement: 0.882
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No