Information card for entry 4066149

Structure parameters

• Formula: C22 H32 Ni O4
• Calculated formula: C22 H32 Ni O4
• SMILES: [Ni]123456([C]7([C]1(=[CH]3C(=O)OCC)CCCC7)=[CH]2C(=O)OCC)[CH]1=[CH]4CC[CH]5=[CH]6CC1
• Title of publication: [3 + 3] Cyclodimerization of Methylenecyclopropanes: Stoichiometric and Catalytic Reactions of Nickel(0) with Electron-Deficient Alkylidenecyclopropanes
• Authors of publication: Ohashi, Masato; Taniguchi, Tomoaki; Ogoshi, Sensuke
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 11
• Pages of publication: 2386
• a: 10.6932 ± 0.0007 Å
• b: 9.8476 ± 0.0006 Å
• c: 19.4131 ± 0.0013 Å
• α: 90°
• β: 103.946 ± 0.002°
• γ: 90°
• Cell volume: 1984 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• 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: 0.106
• Residual factor for significantly intense reflections: 0.0827
• Weighted residual factors for significantly intense reflections: 0.2175
• Weighted residual factors for all reflections included in the refinement: 0.2445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No