Information card for entry 1566746

Structure parameters

• Formula: C69 H76 Ni O P2
• Calculated formula: C69 H76 Ni O P2
• SMILES: [Ni]12([P](C3CCCCC3)(C3CCCCC3)CC[P]1(C1CCCCC1)C1CCCCC1)[O]/C2=C(\C1(c2ccccc2)C(=C(c2ccccc2)c2c3ccccc3c3c(c12)cccc3)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: 33.7405 ± 0.0002 Å
• b: 13.5307 ± 0.0001 Å
• c: 24.6084 ± 0.0002 Å
• α: 90°
• β: 105.039 ± 0.001°
• γ: 90°
• Cell volume: 10849.8 ± 0.14 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: 0.0582
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No