Information card for entry 4129062

Structure parameters

• Chemical name: yi180806-hys
• Formula: C53 H34 Cl2
• Calculated formula: C53 H31 Cl2
• Title of publication: Photo- and Thermal Interconversion of Multiconfigurational Strained Hydrocarbons Exhibiting Completely Switchable Oxidation to Stable Dicationic Dyes.
• Authors of publication: Ishigaki, Yusuke; Hayashi, Yuki; Suzuki, Takanori
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• a: 8.73705 ± 0.00006 Å
• b: 16.80505 ± 0.00011 Å
• c: 25.89795 ± 0.00019 Å
• α: 90°
• β: 96.3243 ± 0.0007°
• γ: 90°
• Cell volume: 3779.37 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1584
• Weighted residual factors for all reflections included in the refinement: 0.1604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No