Information card for entry 4129060

Structure parameters

• Formula: C44 H28
• Calculated formula: C44 H28
• SMILES: C1(c2ccccc2C(c2ccccc12)=C1c2ccccc2C=Cc2ccccc12)=C1c2ccccc2C=Cc2ccccc12
• 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: 10.138 ± 0.01 Å
• b: 11.36 ± 0.011 Å
• c: 26.59 ± 0.03 Å
• α: 90°
• β: 96.684 ± 0.016°
• γ: 90°
• Cell volume: 3041 ± 5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.2596
• Goodness-of-fit parameter for all reflections included in the refinement: 0.866
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No