Information card for entry 4304723

Structure parameters

• Formula: C25 H40 Br N Ni P2
• Calculated formula: C25 H40 Br N Ni P2
• SMILES: Br[Ni]([P](CC)(CC)CC)([P](CC)(CC)CC)c1ccc(cc1)/C=C/c1ccncc1
• Title of publication: Directing Aryl-I versus Aryl-Br Bond Activation by Nickel via a Ring Walking Process
• Authors of publication: Olena V. Zenkina; Amir Karton; Dalia Freeman; Linda J. W. Shimon; Jan M. L. Martin; Milko E. van der Boom
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 5114 - 5121
• a: 16.112 ± 0.003 Å
• b: 14.717 ± 0.003 Å
• c: 11.515 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2730.4 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No