Information card for entry 4072047

Structure parameters

• Formula: C20 H40 Ni P2
• Calculated formula: C20 H40 Ni P2
• SMILES: [Ni]12([P](CCC2CC[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)C#CC
• Title of publication: Preparation and Reactivities of PCP-Type Pincer Complexes of Nickel. Impact of Different Ligand Skeletons and Phosphine Substituents
• Authors of publication: Castonguay, Annie; Beauchamp, André L.; Zargarian, Davit
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 21
• Pages of publication: 5723
• a: 10.8603 ± 0.0006 Å
• b: 14.5551 ± 0.0009 Å
• c: 14.1473 ± 0.0008 Å
• α: 90°
• β: 92.175 ± 0.002°
• γ: 90°
• Cell volume: 2234.7 ± 0.2 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No