Information card for entry 4135636

Structure parameters

• Formula: C103 H20 O2 S6
• Calculated formula: C102.66 H20 O2 S6
• 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: 18.6097 ± 0.0005 Å
• b: 19.5333 ± 0.0005 Å
• c: 16.7214 ± 0.0004 Å
• α: 90°
• β: 96.1449 ± 0.0015°
• γ: 90°
• Cell volume: 6043.5 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.1385
• Residual factor for significantly intense reflections: 0.0977
• Weighted residual factors for significantly intense reflections: 0.2156
• Weighted residual factors for all reflections included in the refinement: 0.2436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes