Information card for entry 4135641

Structure parameters

• Formula: C150 H84 Cl18 O4
• Calculated formula: C150 H84 Cl18 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: 43.4297 ± 0.0017 Å
• b: 13.7993 ± 0.0006 Å
• c: 20.6059 ± 0.0009 Å
• α: 90°
• β: 102.772 ± 0.002°
• γ: 90°
• Cell volume: 12043.6 ± 0.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0782
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.1852
• Weighted residual factors for all reflections included in the refinement: 0.1934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes