Information card for entry 4118697

Structure parameters

• Formula: C50 H68 N2 Ni O
• Calculated formula: C50 H68 N2 Ni O
• SMILES: [Ni]123([CH2]=[C]1(C2=C([C@H]1[C@@H]3C(=O)CCC1)c1ccccc1)C)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.CCCCCC.[Ni]123([CH2]=[C]1(C2=C([C@@H]1[C@H]3C(=O)CCC1)c1ccccc1)C)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.CCCCCC
• 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: 13.154 ± 0.004 Å
• b: 12.91 ± 0.004 Å
• c: 27.042 ± 0.008 Å
• α: 90°
• β: 94.353 ± 0.007°
• γ: 90°
• Cell volume: 4579 ± 2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.1669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No