Information card for entry 1566744

Structure parameters

• Formula: C41 H26 O
• Calculated formula: C41 H26 O
• SMILES: O=C1C(=C(c2c(c3c4c2cccc4ccc3)C(c2ccccc2)=C1c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Nickel-Catalyzed Skeletal Transformation of Tropone Derivatives via C–C Bond Activation: Catalyst-Controlled Access to Diverse Ring Systems
• Authors of publication: Kodama, Takuya; Saito, Kanako; Tobisu, Mamoru
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 10.4122 ± 0.0003 Å
• b: 11.1627 ± 0.0003 Å
• c: 14.3485 ± 0.0003 Å
• α: 103.578 ± 0.002°
• β: 103.147 ± 0.002°
• γ: 112.391 ± 0.003°
• Cell volume: 1402.62 ± 0.08 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1469
• Weighted residual factors for all reflections included in the refinement: 0.1579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No