Information card for entry 4119110

Structure parameters

• Formula: C31 H49 Ni O P
• Calculated formula: C31 H49 Ni O P
• SMILES: [Ni]123([P](C4CCCCC4)(C4CCCCC4)C4CCCCC4)OC(C[C]3(=[C]2(C1)C)C)c1ccccc1
• Title of publication: Reversible Carbon−Carbon Bond Formation between 1,3-Dienes and Aldehyde or Ketone on Nickel(0)
• Authors of publication: Ogoshi, Sensuke; Tonomori, Kei-ichi; Oka, Masa-aki; Kurosawa, Hideo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 21
• Pages of publication: 7077 - 7086
• a: 10.0742 ± 0.0004 Å
• b: 15.5556 ± 0.0006 Å
• c: 19.061 ± 0.002 Å
• α: 99.366 ± 0.003°
• β: 90.46 ± 0.005°
• γ: 96.393 ± 0.003°
• Cell volume: 2927.9 ± 0.3 ų
• Cell temperature: 273.1 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 significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 5.397
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4110606
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No