Information card for entry 4118698

Structure parameters

• Formula: C54 H70 N2 Ni O
• Calculated formula: C54 H70 N2 Ni O
• SMILES: [Ni]123(OC(=CC(C(=C3[C]2(=[CH2]1)C)CC)c1ccccc1)c1ccccc1)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.CCCCC
• Title of publication: Nickel-Catalyzed Intermolecular [2 + 2] Cycloaddition of Conjugated Enynes with Alkenes
• Authors of publication: Akira Nishimura; Masato Ohashi; Sensuke Ogoshi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 15692 - 15695
• a: 10.666 ± 0.006 Å
• b: 16.7757 ± 0.001 Å
• c: 27.099 ± 0.016 Å
• α: 90°
• β: 99.65 ± 0.007°
• γ: 90°
• Cell volume: 4780 ± 4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.0487
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No