Information card for entry 4118261

Structure parameters

• Formula: C42 H49 F12 N11 O4 P2
• Calculated formula: C42 H49 F12 N11 O4 P2
• SMILES: O1c2c3cccc(OCCOCCn4nnc(CC[n+]5ccc(c6cc[n+](CCc7cn(CCOCC1)nn7)cc6)cc5)c4)c3ccc2.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC.N#CC.N#CC
• 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: 14.4526 ± 0.0007 Å
• b: 26.2634 ± 0.0015 Å
• c: 13.1445 ± 0.0008 Å
• α: 90°
• β: 106.054 ± 0.004°
• γ: 90°
• Cell volume: 4794.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0853
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1685
• Weighted residual factors for all reflections included in the refinement: 0.185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No