Information card for entry 4086958

Structure parameters

• Formula: C29 H25 Br2 F6 N7 Ni
• Calculated formula: C29 H25 Br2 F6 N7 Ni
• SMILES: Br[Ni]12(Br)([N](=Cc3[n]1c(ccc3)C=[N]2c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F)[N]#CC.N#CC.N#CC.N#CC
• Title of publication: Coordination Chemistry and Reactivity of Bis(aldimino)pyridine Nickel Complexes in Four Different Oxidation States
• Authors of publication: Reed, Blake R.; Yousif, Maryam; Lord, Richard L.; McKinnon, Meaghan; Rochford, Jonathan; Groysman, Stanislav
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 3
• Pages of publication: 582
• a: 8.5042 ± 0.0006 Å
• b: 22.0689 ± 0.0016 Å
• c: 17.5355 ± 0.0012 Å
• α: 90°
• β: 97.848 ± 0.004°
• γ: 90°
• Cell volume: 3260.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No