Information card for entry 1558908

Structure parameters

• Chemical name: (2R,2'R)-2,2'-((3,7-dimethoxybenzo[1,2-b:4,5-b']dithiophene-2,6-dicarbonyl)bis(azanediyl))bis(3-(tritylthio)propanoic acid)
• Formula: C61.2 H52.8 F4.8 N2 O9.6 S4
• Calculated formula: C61.2 H52.8 F4.8 N2 O9.6 S4
• Title of publication: Discovery of an all-donor aromatic [2]catenane
• Authors of publication: Gianga, Tiberiu-M; Audibert, Edwige; Trandafir, Anamaria; Kociok-Köhn, Gabriele; Pantoș, G. Dan
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 12.6462 ± 0.0001 Å
• b: 17.8817 ± 0.0001 Å
• c: 25.2987 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5720.94 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No