Information card for entry 4119293

Structure parameters

• Formula: C38 H70 Ni O P2
• Calculated formula: C38 H70 Ni O P2
• SMILES: [Ni]1([P](C2CCCCC2)(C2CCCCC2)C2CCCCC2)([P](C2CCCCC2)(C2CCCCC2)C2CCCCC2)[O]=[CH]1C
• Title of publication: Combined Experimental and Theoretical Study on the Reductive Cleavage of Inert C-O Bonds with Silanes: Ruling out a Classical Ni(0)/Ni(II) Catalytic Couple and Evidence for Ni(I) Intermediates
• Authors of publication: Josep Cornella; Enrique Gómez-Bengoa; Ruben Martin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 1997 - 2009
• a: 9.655 ± 0.004 Å
• b: 9.761 ± 0.004 Å
• c: 22.161 ± 0.01 Å
• α: 87.116 ± 0.017°
• β: 86.4 ± 0.02°
• γ: 60.58 ± 0.012°
• Cell volume: 1815.1 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0981
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1582
• Weighted residual factors for all reflections included in the refinement: 0.174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No