Information card for entry 4087550

Structure parameters

• Formula: C22 H36 F3 N Ni O6 P2 S
• Calculated formula: C22 H36 F3 N Ni O6 P2 S
• SMILES: c12c3cc(cc1O[P](C(C)C)(C(C)C)[Ni]2([N]#CC)[P](C(C)C)(C(C)C)O3)OC.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: POCOP-Type Pincer Complexes of Nickel: Synthesis, Characterization, and Ligand Exchange Reactivities of New Cationic Acetonitrile Adducts
• Authors of publication: Lapointe, Sébastien; Vabre, Boris; Zargarian, Davit
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 14
• Pages of publication: 3520
• a: 7.8233 ± 0.0006 Å
• b: 30.142 ± 0.002 Å
• c: 12.173 ± 0.0009 Å
• α: 90°
• β: 91.384 ± 0.003°
• γ: 90°
• Cell volume: 2869.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0255
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No