Information card for entry 4134955

Structure parameters

• Formula: C58 H76 F6 N2 O13
• Calculated formula: C58 H76 F6 N2 O13
• Title of publication: Single-Step Enantioselective Synthesis of Mechanically Planar Chiral [2]Rotaxanes Using a Chiral Leaving Group Strategy.
• Authors of publication: Tian, Chong; Fielden, Stephen D. P.; Pérez-Saavedra, Borja; Vitorica-Yrezabal, Iñigo J; Leigh, David A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 21
• Pages of publication: 9803 - 9808
• a: 13.2744 ± 0.0003 Å
• b: 14.5586 ± 0.0004 Å
• c: 16.0139 ± 0.0005 Å
• α: 74.834 ± 0.003°
• β: 76.745 ± 0.002°
• γ: 81.664 ± 0.002°
• Cell volume: 2895.51 ± 0.14 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No