Information card for entry 4106820

Structure parameters

• Formula: C51 H78 Ni O2 P2
• Calculated formula: C51 H78 Ni O2 P2
• SMILES: [Ni]1([P](C2CCCCC2)(C2CCCCC2)C2CCCCC2)([P](C2CCCCC2)(C2CCCCC2)C2CCCCC2)[CH](=[CH]1C(=O)Oc1ccccc1)c1ccccc1
• Title of publication: Nickel-Catalyzed Formation of Cyclopentenone Derivatives via the Unique Cycloaddition of α,β-Unsaturated Phenyl Esters with Alkynes
• Authors of publication: Masato Ohashi; Tomoaki Taniguchi; Sensuke Ogoshi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 14900 - 14903
• a: 13.9259 ± 0.0012 Å
• b: 18.0957 ± 0.0014 Å
• c: 18.4593 ± 0.0017 Å
• α: 90°
• β: 90.15 ± 0.003°
• γ: 90°
• Cell volume: 4651.7 ± 0.7 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 all reflections: 0.084
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1309
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No