Information card for entry 4110609

Structure parameters

• Formula: C49 H61 Ni O P
• Calculated formula: C49 H61 Ni O P
• SMILES: [Ni]123([P](C4CCCCC4)(C4CCCCC4)C4CCCCC4)OC(C[C]3(=[C]2(C1)Cc1ccccc1)Cc1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Reversible Carbon-Carbon Bond Formation between 1,3-Dienes and Aldehyde or Ketone on Nickel(0)
• Authors of publication: Sensuke Ogoshi; Kei-ichi Tonomori; Masa-aki Oka; Hideo Kurosawa
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 7077 - 7086
• a: 9.4073 ± 0.0004 Å
• b: 20.838 ± 0.001 Å
• c: 21.163 ± 0.001 Å
• α: 90°
• β: 98.066 ± 0.002°
• γ: 90°
• Cell volume: 4107.5 ± 0.3 ų
• Cell temperature: 153.1 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 significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No