Information card for entry 4118264

Structure parameters

• Formula: C78 H84 F36 N12 O6 P6
• Calculated formula: C78 H84 F30 N12 O6 P5
• Title of publication: Controlling Switching in Bistable [2]Catenanes by Combining Donor-Acceptor and Radical-Radical Interactions
• Authors of publication: Zhixue Zhu; Albert C. Fahrenbach; Hao Li; Jonathan C. Barnes; Zhichang Liu; Scott M. Dyar; Huacheng Zhang; Juying Lei; Raanan Carmieli; Amy A. Sarjeant; Charlotte L. Stern; Michael R. Wasielewski; J. Fraser Stoddart
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 11709 - 11720
• a: 32.7648 ± 0.0017 Å
• b: 11.0431 ± 0.0006 Å
• c: 33.1123 ± 0.0016 Å
• α: 90°
• β: 117.905 ± 0.003°
• γ: 90°
• Cell volume: 10587.8 ± 1 ų
• Cell temperature: 99.99 K
• Ambient diffraction temperature: 99.99 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: 0.1495
• Residual factor for significantly intense reflections: 0.1045
• Weighted residual factors for significantly intense reflections: 0.2938
• Weighted residual factors for all reflections included in the refinement: 0.3165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No