Information card for entry 4072043

Structure parameters

• Formula: C34 H76 Br4 Ni2 P4
• Calculated formula: C34 H76 Br4 Ni2 P4
• SMILES: Br[Ni]1(Br)[P](CCCCC[P]([Ni](Br)(Br)[P](CCCCC[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C)(C(C)C)C(C)C
• 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: 23.6525 ± 0.0013 Å
• b: 14.4554 ± 0.0009 Å
• c: 27.611 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9440.4 ± 1 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0704
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No