Information card for entry 1558820

Structure parameters

• Formula: C156 H184 K2 O27
• Calculated formula: C136 H144 K2 O22
• SMILES: c1cc2ccc1c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(c3ccc(cc3)c3ccc(cc3)c3ccc(cc3)c3ccc(cc3)c3ccc(cc3)c3ccc2cc3)cc1.[K]12345678([O]9c%10ccccc%10[O]1CC[O]2CC[O]3CC[O]4CC9)[O]1c2ccccc2[O]5CC[O]6CC[O]7CC[O]8CC1.C1CCCO1.[K]12345678([O]9c%10ccccc%10[O]1CC[O]2CC[O]3CC[O]4CC9)[O]1c2ccccc2[O]5CC[O]6CC[O]7CC[O]8CC1.C1CCCO1
• 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: 13.362 ± 0.0005 Å
• b: 14.3577 ± 0.0005 Å
• c: 19.7293 ± 0.0007 Å
• α: 104.73 ± 0.001°
• β: 103.035 ± 0.001°
• γ: 108.151 ± 0.001°
• Cell volume: 3281.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0852
• Residual factor for significantly intense reflections: 0.0794
• Weighted residual factors for significantly intense reflections: 0.2462
• Weighted residual factors for all reflections included in the refinement: 0.2534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.61992 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No