Information card for entry 1575927

Structure parameters

• Chemical name: Co-crystal of [10]cycloparaphenylene and in,in-trans-3 bis(methyl (4-ethynylbenzyl) malonato)-C60
• Formula: C149.83 H60.86 Cl11.85 O8
• Calculated formula: C145.883 H56.909 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: 15.9594 ± 0.0012 Å
• b: 16.2718 ± 0.0012 Å
• c: 20.8553 ± 0.0015 Å
• α: 90.963 ± 0.005°
• β: 94.519 ± 0.005°
• γ: 97.05 ± 0.005°
• Cell volume: 5356.3 ± 0.7 ų
• Cell temperature: 161 K
• Ambient diffraction temperature: 161 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1424
• Residual factor for significantly intense reflections: 0.0816
• Weighted residual factors for significantly intense reflections: 0.2119
• Weighted residual factors for all reflections included in the refinement: 0.259
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No