Information card for entry 7156428

Structure parameters

• Formula: C73 H87 Cl4 N7 O10
• Calculated formula: C73 H87 Cl4 N7 O10
• Title of publication: Light-driven exchange between extended and contracted lasso-like isomers of a bistable [1]rotaxane.
• Authors of publication: Saura-Sanmartin, Adrian; Martinez-Cuezva, Alberto; Pastor, Aurelia; Bautista, Delia; Berna, Jose
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 38
• Pages of publication: 6980 - 6987
• a: 13.0946 ± 0.001 Å
• b: 15.5628 ± 0.0013 Å
• c: 18.5598 ± 0.0015 Å
• α: 79.233 ± 0.004°
• β: 72.605 ± 0.004°
• γ: 72.961 ± 0.004°
• Cell volume: 3430.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1042
• Residual factor for significantly intense reflections: 0.0775
• Weighted residual factors for significantly intense reflections: 0.2158
• Weighted residual factors for all reflections included in the refinement: 0.2408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No