Information card for entry 4117737

Structure parameters

• Formula: C34.96 H48 Cl0.04 Ni O0.96 P2
• Calculated formula: C34.964 H48 Cl0.036 Ni O0.964 P2
• SMILES: [Ni]12([P](c3ccccc3c3cc(cc(c4ccccc4[P]1(C(C)C)C(C)C)[cH]23)C(C)(C)C)(C(C)C)C(C)C)C#[O]
• 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: 19.1875 ± 0.001 Å
• b: 9.6032 ± 0.0005 Å
• c: 17.5086 ± 0.0009 Å
• α: 90°
• β: 93.098 ± 0.003°
• γ: 90°
• Cell volume: 3221.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0427
• Weighted residual factors for all reflections included in the refinement: 0.0429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.711
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No