Information card for entry 1566748

Structure parameters

• Formula: C29.5 H32 N2 Ni O3
• Calculated formula: C29.5 H32 N2 Ni O3
• SMILES: [Ni](=C1N(C(=C(N1c1c(cc(cc1C)C)C)C)C)c1c(cc(cc1C)C)C)(C#[O])(C#[O])C#[O].c1ccccc1C
• 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: 19.0889 ± 0.0005 Å
• b: 15.9034 ± 0.0004 Å
• c: 18.9504 ± 0.0007 Å
• α: 90°
• β: 106.854 ± 0.004°
• γ: 90°
• Cell volume: 5505.8 ± 0.3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No