Information card for entry 4087551

Structure parameters

• Formula: C23 H36 F3 N Ni O7 P2 S
• Calculated formula: C23 H36 F3 N Ni O7 P2 S
• SMILES: [Ni]12([P](Oc3c2c(cc(c3)C(=O)OC)O[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)[N]#CC.S(=O)(=O)(C(F)(F)F)[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: 8.7522 ± 0.0003 Å
• b: 20.3175 ± 0.0006 Å
• c: 33.7301 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5998 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• 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: 0.0326
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No