Information card for entry 4133100

Structure parameters

• Formula: C54 H52 F20 N8 O2 P2
• Calculated formula: C54 H52 F20 N8 O2 P2
• SMILES: Fc1c(n2nnc(COc3c(cccc3C(C)C)C(C)C)c2)c(F)c(F)c(c1F)C[n+]1ccc(cc1)c1cc[n+](cc1)Cc1c(F)c(F)c(n2nnc(c2)COc2c(cccc2C(C)C)C(C)C)c(F)c1F.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Neighboring Component Effect in a Tri-stable [2]Rotaxane.
• Authors of publication: Wang, Yuping; Cheng, Tao; Sun, Junling; Liu, Zhichang; Frasconi, Marco; Goddard, 3rd, William A; Stoddart, J. Fraser
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 42
• Pages of publication: 13827 - 13834
• a: 33.633 ± 0.003 Å
• b: 10.3014 ± 0.0011 Å
• c: 33.059 ± 0.003 Å
• α: 90°
• β: 103.544 ± 0.005°
• γ: 90°
• Cell volume: 11135.3 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 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: 0.1922
• Residual factor for significantly intense reflections: 0.1162
• Weighted residual factors for significantly intense reflections: 0.2785
• Weighted residual factors for all reflections included in the refinement: 0.3297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No