Information card for entry 4129057

Structure parameters

• Formula: C52 H46 Cl6 F6 K O8 P
• Calculated formula: C50 H44 F6 K O8 P
• Title of publication: A [2]Rotaxane-Based Circularly Polarized Luminescence Switch.
• Authors of publication: David, Arthur H. G.; Casares, Raquel; Cuerva, Juan M.; Campaña, Araceli G; Blanco, Victor
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• a: 13.3866 ± 0.0012 Å
• b: 22.472 ± 0.002 Å
• c: 18.1039 ± 0.0017 Å
• α: 90°
• β: 99.497 ± 0.002°
• γ: 90°
• Cell volume: 5371.4 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1546
• Residual factor for significantly intense reflections: 0.1142
• Weighted residual factors for significantly intense reflections: 0.3619
• Weighted residual factors for all reflections included in the refinement: 0.4004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.343
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No