Information card for entry 4064532

Structure parameters

• Formula: C39 H59 F3 N Ni O3 P S Si
• Calculated formula: C39 H59 F3 N Ni O3 P S Si
• SMILES: [Ni]1([P](C2CCCCC2)(C2CCCCC2)C2CCCCC2)(OS(=O)(=O)C(F)(F)F)[N]([Si](C)(C)C)=C2C(C1)Cc1c2cccc1.Cc1ccccc1
• Title of publication: Intramolecular Oxidative Cyclization of Alkenes and Nitriles with Nickel(0)
• Authors of publication: Ohashi, Masato; Ikawa, Masashi; Ogoshi, Sensuke
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 10
• Pages of publication: 2765
• a: 9.4279 ± 0.0007 Å
• b: 14.2349 ± 0.001 Å
• c: 15.7794 ± 0.001 Å
• α: 74.939 ± 0.002°
• β: 87.102 ± 0.002°
• γ: 84.712 ± 0.002°
• Cell volume: 2035.5 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1355
• Weighted residual factors for all reflections included in the refinement: 0.1498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No