Information card for entry 1575925

Structure parameters

• Formula: C88.36 H20.36 Cl7.09 O8
• Calculated formula: C86 H18 O8
• Title of publication: Observation of shuttling on the one-second timescale in a [10]cycloparaphenylene/C₆₀ [2]catenane.
• Authors of publication: Steudel, Fabian M.; Sabrià, Clara; Piane, Massimo Delle; Feixas, Ferran; Ribas, Xavi; Pavan, Giovanni M.; von Delius, Max
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 46
• Pages of publication: 21908 - 21916
• a: 13.8349 ± 0.0016 Å
• b: 24.4206 ± 0.0016 Å
• c: 18.1092 ± 0.0018 Å
• α: 90°
• β: 109.12 ± 0.011°
• γ: 90°
• Cell volume: 5780.8 ± 1 ų
• Cell temperature: 149.9 ± 0.2 K
• Ambient diffraction temperature: 149.9 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.1922
• Residual factor for significantly intense reflections: 0.1296
• Weighted residual factors for significantly intense reflections: 0.3363
• Weighted residual factors for all reflections included in the refinement: 0.4202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No