Information card for entry 4114027

Structure parameters

• Formula: C75 H104 F12 N2 O25 P2
• Calculated formula: C75 H104 F12 N2 O25 P2
• Title of publication: First Pseudorotaxane-Like [3]Complexes Based on Cryptands and Paraquat: Self-Assembly and Crystal Structures
• Authors of publication: Feihe Huang; Harry W. Gibson; William S. Bryant; Devdatt S. Nagvekar; Frank R. Fronczek
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 9367 - 9371
• a: 10.831 ± 0.002 Å
• b: 13.165 ± 0.002 Å
• c: 14.474 ± 0.003 Å
• α: 93.03 ± 0.014°
• β: 93.74 ± 0.015°
• γ: 105.361 ± 0.015°
• Cell volume: 1980.6 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1159
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for all reflections: 0.1014
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0766
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9627
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No