Information card for entry 1559742

Structure parameters

• Formula: C123.64 H127.46 F9 Lu N9.82 O29 S3
• Calculated formula: C123.584 H127.376 F9 Lu N9.792 O29 S3
• Title of publication: Effects of turn-structure on folding and entanglement in artificial molecular overhand knots.
• Authors of publication: Song, Yiwei; Schaufelberger, Fredrik; Ashbridge, Zoe; Pirvu, Lucian; Vitorica-Yrezabal, Iñigo J; Leigh, David A.
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 12
• Journal issue: 5
• Pages of publication: 1826 - 1833
• a: 13.2976 ± 0.0002 Å
• b: 25.7772 ± 0.0002 Å
• c: 38.6074 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13233.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1254
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.2195
• Weighted residual factors for all reflections included in the refinement: 0.2503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No