Information card for entry 1503086

Structure parameters

• Formula: C44 H49 Ni O P
• Calculated formula: C44 H49 Ni O P
• SMILES: [Ni]123([P](C4CCCC4)(C4CCCC4)C4CCCC4)O[C]1(=[CH]2C(C(=C3c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Nickel-catalyzed [2 + 2 + 2] cycloaddition of two enones and an alkyne.
• Authors of publication: Ogoshi, Sensuke; Nishimura, Akira; Ohashi, Masato
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 15
• Pages of publication: 3450 - 3452
• a: 12.8408 ± 0.0005 Å
• b: 15.1873 ± 0.0006 Å
• c: 18.453 ± 0.0009 Å
• α: 90°
• β: 97.9023 ± 0.0015°
• γ: 90°
• Cell volume: 3564.5 ± 0.3 ų
• Cell temperature: 123.1 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 significantly intense reflections: 0.0527
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No