Information card for entry 1558821

Structure parameters

• Formula: C92 H104 K2 O14
• Calculated formula: C92 H104 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: 16.905 ± 0.0016 Å
• b: 18.2916 ± 0.0017 Å
• c: 24.694 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7635.9 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1086
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No