Information card for entry 4514377

Structure parameters

• Formula: C45 H38 Ni O P2
• Calculated formula: C45 H38 Ni O P2
• SMILES: [Ni]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[CH2]=[CH]1C(=O)c1ccccc1
• Title of publication: Mechanistic Study of the Nickel-Catalyzed α,β-Coupling of Saturated Ketones
• Authors of publication: Zhang, Xin; Tutkowski, Brandon; Oliver, Allen; Helquist, Paul; Wiest, Olaf
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 1740
• a: 9.418 ± 0.0009 Å
• b: 10.2752 ± 0.001 Å
• c: 18.5554 ± 0.0018 Å
• α: 94.536 ± 0.002°
• β: 92.905 ± 0.002°
• γ: 96.975 ± 0.001°
• Cell volume: 1773.5 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No