Information card for entry 4117739

Structure parameters

• Formula: C36 H54 I N Ni O P2
• Calculated formula: C36 H54 I N Ni O P2
• Title of publication: Nickel-Mediated Hydrogenolysis of C-O Bonds of Aryl Ethers: What Is the Source of the Hydrogen?
• Authors of publication: Paul Kelley; Sibo Lin; Guy Edouard; Michael W. Day; Theodor Agapie
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 5480 - 5483
• a: 9.0551 ± 0.0006 Å
• b: 17.5696 ± 0.0012 Å
• c: 11.5133 ± 0.0008 Å
• α: 90°
• β: 102.374 ± 0.003°
• γ: 90°
• Cell volume: 1789.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0312
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0483
• Weighted residual factors for all reflections included in the refinement: 0.0488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No