Information card for entry 1558819

Structure parameters

• Formula: C80 H96 K2 O14
• Calculated formula: C80 H96 K2 O14
• Title of publication: Structural deformation and host–guest properties of doubly-reduced cycloparaphenylenes, [n]CPPs2− (n = 6, 8, 10, and 12)
• Authors of publication: Zhou, Zheng; Wei, Zheng; Schaub, Tobias A.; Jasti, Ramesh; Petrukhina, Marina A.
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 10.0128 ± 0.0019 Å
• b: 19.991 ± 0.004 Å
• c: 18.021 ± 0.003 Å
• α: 90°
• β: 100.403 ± 0.002°
• γ: 90°
• Cell volume: 3547.9 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0891
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No