Information card for entry 4132510

Structure parameters

• Formula: C122 H134 F24 N4 O20 P4
• Calculated formula: C122 H134 F24 N4 O20 P4
• Title of publication: Viologen-Based Rotaxanes from Dibenzo-30-crown-10.
• Authors of publication: Wessels, Hanlie R.; Slebodnick, Carla; Gibson, Harry W.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 23
• Pages of publication: 7358 - 7370
• a: 10.82435 ± 0.00018 Å
• b: 20.5867 ± 0.0003 Å
• c: 33.7361 ± 0.0006 Å
• α: 90°
• β: 95.9552 ± 0.0017°
• γ: 90°
• Cell volume: 7477.1 ± 0.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1608
• Weighted residual factors for all reflections included in the refinement: 0.1691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No