Information card for entry 4132516

Structure parameters

• Formula: C41 H64 Ni O2 P2
• Calculated formula: C41 H64 Ni O2 P2
• SMILES: [Ni]1([P](C2CCCCC2)(C2CCCCC2)CC[P]1(C1CCCCC1)C1CCCCC1)(OC(=O)C(C)(C)C)c1cccc2ccccc12
• Title of publication: Intermediacy of Ni-Ni Species in sp² C-O Bond Cleavage of Aryl Esters: Relevance in Catalytic C-Si Bond Formation.
• Authors of publication: Somerville, Rosie J.; Hale, Lillian V. A.; Gómez-Bengoa, Enrique; Burés, Jordi; Martin, Ruben
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 28
• Pages of publication: 8771 - 8780
• a: 10.289 ± 0.002 Å
• b: 37.957 ± 0.006 Å
• c: 9.791 ± 0.002 Å
• α: 90°
• β: 99.355 ± 0.009°
• γ: 90°
• Cell volume: 3772.9 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No