Information card for entry 4135642

Structure parameters

• Formula: C84 H64 O4
• Calculated formula: C76 H54 O4
• Title of publication: Designing Tetraoxa[8]circulenes To Serve as Hosts and Sensors
• Authors of publication: Petrov, Nino G.; Chartier, Patrick; Maris, Thierry; Wuest, James D.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2021
• Journal volume: 144
• Journal issue: 1
• Pages of publication: 556 - 572
• a: 10.4352 ± 0.0014 Å
• b: 17.672 ± 0.002 Å
• c: 19.298 ± 0.003 Å
• α: 68.679 ± 0.008°
• β: 86.263 ± 0.009°
• γ: 82.937 ± 0.008°
• Cell volume: 3289.2 ± 0.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1875
• Residual factor for significantly intense reflections: 0.0932
• Weighted residual factors for significantly intense reflections: 0.2175
• Weighted residual factors for all reflections included in the refinement: 0.242
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No