Information card for entry 4129059

Structure parameters

• Chemical name: yi190108-hys-293K
• Formula: C52 H32
• Calculated formula: C52 H32
• SMILES: C1(c2ccccc2C(c2ccccc12)=C1c2ccccc2c2ccccc2c2ccccc12)=C1c2ccccc2c2ccccc2c2ccccc12
• 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: 18.0595 ± 0.0006 Å
• b: 6.7674 ± 0.0002 Å
• c: 14.6897 ± 0.0006 Å
• α: 90°
• β: 104.488 ± 0.004°
• γ: 90°
• Cell volume: 1738.22 ± 0.11 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 2
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1201
• Residual factor for significantly intense reflections: 0.1191
• Weighted residual factors for significantly intense reflections: 0.2996
• Weighted residual factors for all reflections included in the refinement: 0.301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.511
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No