Information card for entry 4071599

Structure parameters

• Formula: C54 H52 Br2 Cl4 N2 Ni P4
• Calculated formula: C54 H52 Br2 Cl4 N2 Ni P4
• SMILES: [Ni]123[P](CP(=[N]2CC[N]3=P(C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl.ClCCl.[Br-].[Br-]
• Title of publication: A Mixed Phosphine−Iminophosphorane Tetradentate Ligand: Synthesis, Coordination to Group 10 Metal Centers, and Use as Catalyst in Suzuki−Miyaura Coupling
• Authors of publication: Buchard, Antoine; Komly, Bruno; Auffrant, Audrey; Le Goff, Xavier F.; Floch, Pascal Le
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 17
• Pages of publication: 4380
• a: 12.498 ± 0.001 Å
• b: 13.157 ± 0.001 Å
• c: 16.541 ± 0.001 Å
• α: 86.688 ± 0.001°
• β: 86.511 ± 0.001°
• γ: 78.482 ± 0.001°
• Cell volume: 2657.3 ± 0.3 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0796
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1483
• Weighted residual factors for all reflections included in the refinement: 0.1604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No